5-benzyl-1,4-ditert-butyl-3-chloropyrazole;1,4-ditert-butyl-3-chloropyrazole;1,4-ditert-butyl-5-chlorotriazole;1,4-ditert-butyl-5-cyclopropylpyrazole;1,4-ditert-butyl-5-(difluoromethyl)pyrazole;1,4-ditert-butyl-3,5-dimethylpyrazole;1,4-ditert-butyl-5-(2-methylpropyl)pyrazole;1,4-ditert-butyl-3-methylpyrazole;1,4-ditert-butyl-5-methylpyrazole;1,4-ditert-butyl-5-methyltriazole;1,4-ditert-butyl-5-propan-2-ylpyrazole;1,4-ditert-butylpyrazole;1,4-ditert-butyltriazole;1,4-ditert-butyl-5-(trifluoromethyl)pyrazole

C175H307Cl3F5N31 — CID 160670391

IUPAC5-benzyl-1,4-ditert-butyl-3-chloropyrazole;1,4-ditert-butyl-3-chloropyrazole;1,4-ditert-butyl-5-chlorotriazole;1,4-ditert-butyl-5-cyclopropylpyrazole;1,4-ditert-butyl-5-(difluoromethyl)pyrazole;1,4-ditert-butyl-3,5-dimethylpyrazole;1,4-ditert-butyl-5-(2-methylpropyl)pyrazole;1,4-ditert-butyl-3-methylpyrazole;1,4-ditert-butyl-5-methylpyrazole;1,4-ditert-butyl-5-methyltriazole;1,4-ditert-butyl-5-propan-2-ylpyrazole;1,4-ditert-butylpyrazole;1,4-ditert-butyltriazole;1,4-ditert-butyl-5-(trifluoromethyl)pyrazole
SMILESCC(C)(C)c1c(Cl)nn(C(C)(C)C)c1Cc1ccccc1.CC(C)(C)c1cn(C(C)(C)C)nc1Cl.CC(C)(C)c1cn(C(C)(C)C)nn1.CC(C)(C)c1cnn(C(C)(C)C)c1.CC(C)(C)c1cnn(C(C)(C)C)c1C(F)(F)F.CC(C)(C)c1cnn(C(C)(C)C)c1C(F)F.CC(C)(C)c1cnn(C(C)(C)C)c1C1CC1.CC(C)(C)c1nnn(C(C)(C)C)c1Cl.CC(C)Cc1c(C(C)(C)C)cnn1C(C)(C)C.CC(C)c1c(C(C)(C)C)cnn1C(C)(C)C.Cc1c(C(C)(C)C)cnn1C(C)(C)C.Cc1c(C(C)(C)C)nnn1C(C)(C)C.Cc1nn(C(C)(C)C)c(C)c1C(C)(C)C.Cc1nn(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C18H25ClN2.C15H28N2.C14H24N2.C14H26N2.C13H24N2.C12H19F3N2.C12H20F2N2.2C12H22N2.C11H19ClN2.C11H21N3.C11H20N2.C10H18ClN3.C10H19N3/c1-17(2,3)15-14(12-13-10-8-7-9-11-13)21(18(4,5)6)20-16(15)19;1-11(2)9-13-12(14(3,4)5)10-16-17(13)15(6,7)8;1-13(2,3)11-9-15-16(14(4,5)6)12(11)10-7-8-10;1-10(2)12-11(13(3,4)5)9-15-16(12)14(6,7)8;1-9-11(12(3,4)5)10(2)15(14-9)13(6,7)8;1-10(2,3)8-7-16-17(11(4,5)6)9(8)12(13,14)15;1-11(2,3)8-7-15-16(12(4,5)6)9(8)10(13)14;1-9-10(11(2,3)4)8-14(13-9)12(5,6)7;1-9-10(11(2,3)4)8-13-14(9)12(5,6)7;1-10(2,3)8-7-14(11(4,5)6)13-9(8)12;1-8-9(10(2,3)4)12-13-14(8)11(5,6)7;1-10(2,3)9-7-12-13(8-9)11(4,5)6;1-9(2,3)7-8(11)14(13-12-7)10(4,5)6;1-9(2,3)8-7-13(12-11-8)10(4,5)6/h7-11H,12H2,1-6H3;10-11H,9H2,1-8H3;9-10H,7-8H2,1-6H3;9-10H,1-8H3;1-8H3;7H,1-6H3;7,10H,1-6H3;2*8H,1-7H3;7H,1-6H3;1-7H3;7-8H,1-6H3;1-6H3;7H,1-6H3
InChIKeyRMVVDHQFFIZGDC-UHFFFAOYSA-N
MW3046.95 g/mol
LogP49.53
Rot. Bonds7

About 5-benzyl-1,4-ditert-butyl-3-chloropyrazole;1,4-ditert-butyl-3-chloropyrazole;1,4-ditert-butyl-5-chlorotriazole;1,4-ditert-butyl-5-cyclopropylpyrazole;1,4-ditert-butyl-5-(difluoromethyl)pyrazole;1,4-ditert-butyl-3,5-dimethylpyrazole;1,4-ditert-butyl-5-(2-methylpropyl)pyrazole;1,4-ditert-butyl-3-methylpyrazole;1,4-ditert-butyl-5-methylpyrazole;1,4-ditert-butyl-5-methyltriazole;1,4-ditert-butyl-5-propan-2-ylpyrazole;1,4-ditert-butylpyrazole;1,4-ditert-butyltriazole;1,4-ditert-butyl-5-(trifluoromethyl)pyrazole

5-benzyl-1,4-ditert-butyl-3-chloropyrazole;1,4-ditert-butyl-3-chloropyrazole;1,4-ditert-butyl-5-chlorotriazole;1,4-ditert-butyl-5-cyclopropylpyrazole;1,4-ditert-butyl-5-(difluoromethyl)pyrazole;1,4-ditert-butyl-3,5-dimethylpyrazole;1,4-ditert-butyl-5-(2-methylpropyl)pyrazole;1,4-ditert-butyl-3-methylpyrazole;1,4-ditert-butyl-5-methylpyrazole;1,4-ditert-butyl-5-methyltriazole;1,4-ditert-butyl-5-propan-2-ylpyrazole;1,4-ditert-butylpyrazole;1,4-ditert-butyltriazole;1,4-ditert-butyl-5-(trifluoromethyl)pyrazole (PubChem CID 160670391) has the molecular formula C175H307Cl3F5N31 and a molecular weight of 3046.95 g/mol. Its IUPAC name is 5-benzyl-1,4-ditert-butyl-3-chloropyrazole;1,4-ditert-butyl-3-chloropyrazole;1,4-ditert-butyl-5-chlorotriazole;1,4-ditert-butyl-5-cyclopropylpyrazole;1,4-ditert-butyl-5-(difluoromethyl)pyrazole;1,4-ditert-butyl-3,5-dimethylpyrazole;1,4-ditert-butyl-5-(2-methylpropyl)pyrazole;1,4-ditert-butyl-3-methylpyrazole;1,4-ditert-butyl-5-methylpyrazole;1,4-ditert-butyl-5-methyltriazole;1,4-ditert-butyl-5-propan-2-ylpyrazole;1,4-ditert-butylpyrazole;1,4-ditert-butyltriazole;1,4-ditert-butyl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-benzyl-1,4-ditert-butyl-3-chloropyrazole;1,4-ditert-butyl-3-chloropyrazole;1,4-ditert-butyl-5-chlorotriazole;1,4-ditert-butyl-5-cyclopropylpyrazole;1,4-ditert-butyl-5-(difluoromethyl)pyrazole;1,4-ditert-butyl-3,5-dimethylpyrazole;1,4-ditert-butyl-5-(2-methylpropyl)pyrazole;1,4-ditert-butyl-3-methylpyrazole;1,4-ditert-butyl-5-methylpyrazole;1,4-ditert-butyl-5-methyltriazole;1,4-ditert-butyl-5-propan-2-ylpyrazole;1,4-ditert-butylpyrazole;1,4-ditert-butyltriazole;1,4-ditert-butyl-5-(trifluoromethyl)pyrazole
PubChem CID160670391
Molecular FormulaC175H307Cl3F5N31
Molecular Weight3046.95 g/mol
Exact Mass3043.40
IUPAC Name5-benzyl-1,4-ditert-butyl-3-chloropyrazole;1,4-ditert-butyl-3-chloropyrazole;1,4-ditert-butyl-5-chlorotriazole;1,4-ditert-butyl-5-cyclopropylpyrazole;1,4-ditert-butyl-5-(difluoromethyl)pyrazole;1,4-ditert-butyl-3,5-dimethylpyrazole;1,4-ditert-butyl-5-(2-methylpropyl)pyrazole;1,4-ditert-butyl-3-methylpyrazole;1,4-ditert-butyl-5-methylpyrazole;1,4-ditert-butyl-5-methyltriazole;1,4-ditert-butyl-5-propan-2-ylpyrazole;1,4-ditert-butylpyrazole;1,4-ditert-butyltriazole;1,4-ditert-butyl-5-(trifluoromethyl)pyrazole
SMILESCC(C)(C)c1c(Cl)nn(C(C)(C)C)c1Cc1ccccc1.CC(C)(C)c1cn(C(C)(C)C)nc1Cl.CC(C)(C)c1cn(C(C)(C)C)nn1.CC(C)(C)c1cnn(C(C)(C)C)c1.CC(C)(C)c1cnn(C(C)(C)C)c1C(F)(F)F.CC(C)(C)c1cnn(C(C)(C)C)c1C(F)F.CC(C)(C)c1cnn(C(C)(C)C)c1C1CC1.CC(C)(C)c1nnn(C(C)(C)C)c1Cl.CC(C)Cc1c(C(C)(C)C)cnn1C(C)(C)C.CC(C)c1c(C(C)(C)C)cnn1C(C)(C)C.Cc1c(C(C)(C)C)cnn1C(C)(C)C.Cc1c(C(C)(C)C)nnn1C(C)(C)C.Cc1nn(C(C)(C)C)c(C)c1C(C)(C)C.Cc1nn(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C18H25ClN2.C15H28N2.C14H24N2.C14H26N2.C13H24N2.C12H19F3N2.C12H20F2N2.2C12H22N2.C11H19ClN2.C11H21N3.C11H20N2.C10H18ClN3.C10H19N3/c1-17(2,3)15-14(12-13-10-8-7-9-11-13)21(18(4,5)6)20-16(15)19;1-11(2)9-13-12(14(3,4)5)10-16-17(13)15(6,7)8;1-13(2,3)11-9-15-16(14(4,5)6)12(11)10-7-8-10;1-10(2)12-11(13(3,4)5)9-15-16(12)14(6,7)8;1-9-11(12(3,4)5)10(2)15(14-9)13(6,7)8;1-10(2,3)8-7-16-17(11(4,5)6)9(8)12(13,14)15;1-11(2,3)8-7-15-16(12(4,5)6)9(8)10(13)14;1-9-10(11(2,3)4)8-14(13-9)12(5,6)7;1-9-10(11(2,3)4)8-13-14(9)12(5,6)7;1-10(2,3)8-7-14(11(4,5)6)13-9(8)12;1-8-9(10(2,3)4)12-13-14(8)11(5,6)7;1-10(2,3)9-7-12-13(8-9)11(4,5)6;1-9(2,3)7-8(11)14(13-12-7)10(4,5)6;1-9(2,3)8-7-13(12-11-8)10(4,5)6/h7-11H,12H2,1-6H3;10-11H,9H2,1-8H3;9-10H,7-8H2,1-6H3;9-10H,1-8H3;1-8H3;7H,1-6H3;7,10H,1-6H3;2*8H,1-7H3;7H,1-6H3;1-7H3;7-8H,1-6H3;1-6H3;7H,1-6H3
InChIKeyRMVVDHQFFIZGDC-UHFFFAOYSA-N
XLogP49.53
TPSA288.15 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds7
Heavy Atoms214
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003046.95
LogP ≤ 549.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

Analyze 5-benzyl-1,4-ditert-butyl-3-chloropyrazole;1,4-ditert-butyl-3-chloropyrazole;1,4-ditert-butyl-5-chlorotriazole;1,4-ditert-butyl-5-cyclopropylpyrazole;1,4-ditert-butyl-5-(difluoromethyl)pyrazole;1,4-ditert-butyl-3,5-dimethylpyrazole;1,4-ditert-butyl-5-(2-methylpropyl)pyrazole;1,4-ditert-butyl-3-methylpyrazole;1,4-ditert-butyl-5-methylpyrazole;1,4-ditert-butyl-5-methyltriazole;1,4-ditert-butyl-5-propan-2-ylpyrazole;1,4-ditert-butylpyrazole;1,4-ditert-butyltriazole;1,4-ditert-butyl-5-(trifluoromethyl)pyrazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1,4-ditert-butyl-3-chloropyrazole;1,4-ditert-butyl-3-chloropyrazole;1,4-ditert-butyl-5-chlorotriazole;1,4-ditert-butyl-5-cyclopropylpyrazole;1,4-ditert-butyl-5-(difluoromethyl)pyrazole;1,4-ditert-butyl-3,5-dimethylpyrazole;1,4-ditert-butyl-5-(2-methylpropyl)pyrazole;1,4-ditert-butyl-3-methylpyrazole;1,4-ditert-butyl-5-methylpyrazole;1,4-ditert-butyl-5-methyltriazole;1,4-ditert-butyl-5-propan-2-ylpyrazole;1,4-ditert-butylpyrazole;1,4-ditert-butyltriazole;1,4-ditert-butyl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 5-benzyl-1,4-ditert-butyl-3-chloropyrazole;1,4-ditert-butyl-3-chloropyrazole;1,4-ditert-butyl-5-chlorotriazole;1,4-ditert-butyl-5-cyclopropylpyrazole;1,4-ditert-butyl-5-(difluoromethyl)pyrazole;1,4-ditert-butyl-3,5-dimethylpyrazole;1,4-ditert-butyl-5-(2-methylpropyl)pyrazole;1,4-ditert-butyl-3-methylpyrazole;1,4-ditert-butyl-5-methylpyrazole;1,4-ditert-butyl-5-methyltriazole;1,4-ditert-butyl-5-propan-2-ylpyrazole;1,4-ditert-butylpyrazole;1,4-ditert-butyltriazole;1,4-ditert-butyl-5-(trifluoromethyl)pyrazole (CID 160670391) is 5-benzyl-1,4-ditert-butyl-3-chloropyrazole;1,4-ditert-butyl-3-chloropyrazole;1,4-ditert-butyl-5-chlorotriazole;1,4-ditert-butyl-5-cyclopropylpyrazole;1,4-ditert-butyl-5-(difluoromethyl)pyrazole;1,4-ditert-butyl-3,5-dimethylpyrazole;1,4-ditert-butyl-5-(2-methylpropyl)pyrazole;1,4-ditert-butyl-3-methylpyrazole;1,4-ditert-butyl-5-methylpyrazole;1,4-ditert-butyl-5-methyltriazole;1,4-ditert-butyl-5-propan-2-ylpyrazole;1,4-ditert-butylpyrazole;1,4-ditert-butyltriazole;1,4-ditert-butyl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-benzyl-1,4-ditert-butyl-3-chloropyrazole;1,4-ditert-butyl-3-chloropyrazole;1,4-ditert-butyl-5-chlorotriazole;1,4-ditert-butyl-5-cyclopropylpyrazole;1,4-ditert-butyl-5-(difluoromethyl)pyrazole;1,4-ditert-butyl-3,5-dimethylpyrazole;1,4-ditert-butyl-5-(2-methylpropyl)pyrazole;1,4-ditert-butyl-3-methylpyrazole;1,4-ditert-butyl-5-methylpyrazole;1,4-ditert-butyl-5-methyltriazole;1,4-ditert-butyl-5-propan-2-ylpyrazole;1,4-ditert-butylpyrazole;1,4-ditert-butyltriazole;1,4-ditert-butyl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-benzyl-1,4-ditert-butyl-3-chloropyrazole;1,4-ditert-butyl-3-chloropyrazole;1,4-ditert-butyl-5-chlorotriazole;1,4-ditert-butyl-5-cyclopropylpyrazole;1,4-ditert-butyl-5-(difluoromethyl)pyrazole;1,4-ditert-butyl-3,5-dimethylpyrazole;1,4-ditert-butyl-5-(2-methylpropyl)pyrazole;1,4-ditert-butyl-3-methylpyrazole;1,4-ditert-butyl-5-methylpyrazole;1,4-ditert-butyl-5-methyltriazole;1,4-ditert-butyl-5-propan-2-ylpyrazole;1,4-ditert-butylpyrazole;1,4-ditert-butyltriazole;1,4-ditert-butyl-5-(trifluoromethyl)pyrazole is CC(C)(C)c1c(Cl)nn(C(C)(C)C)c1Cc1ccccc1.CC(C)(C)c1cn(C(C)(C)C)nc1Cl.CC(C)(C)c1cn(C(C)(C)C)nn1.CC(C)(C)c1cnn(C(C)(C)C)c1.CC(C)(C)c1cnn(C(C)(C)C)c1C(F)(F)F.CC(C)(C)c1cnn(C(C)(C)C)c1C(F)F.CC(C)(C)c1cnn(C(C)(C)C)c1C1CC1.CC(C)(C)c1nnn(C(C)(C)C)c1Cl.CC(C)Cc1c(C(C)(C)C)cnn1C(C)(C)C.CC(C)c1c(C(C)(C)C)cnn1C(C)(C)C.Cc1c(C(C)(C)C)cnn1C(C)(C)C.Cc1c(C(C)(C)C)nnn1C(C)(C)C.Cc1nn(C(C)(C)C)c(C)c1C(C)(C)C.Cc1nn(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 5-benzyl-1,4-ditert-butyl-3-chloropyrazole;1,4-ditert-butyl-3-chloropyrazole;1,4-ditert-butyl-5-chlorotriazole;1,4-ditert-butyl-5-cyclopropylpyrazole;1,4-ditert-butyl-5-(difluoromethyl)pyrazole;1,4-ditert-butyl-3,5-dimethylpyrazole;1,4-ditert-butyl-5-(2-methylpropyl)pyrazole;1,4-ditert-butyl-3-methylpyrazole;1,4-ditert-butyl-5-methylpyrazole;1,4-ditert-butyl-5-methyltriazole;1,4-ditert-butyl-5-propan-2-ylpyrazole;1,4-ditert-butylpyrazole;1,4-ditert-butyltriazole;1,4-ditert-butyl-5-(trifluoromethyl)pyrazole?
The InChIKey is RMVVDHQFFIZGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2.C15H28N2.C14H24N2.C14H26N2.C13H24N2.C12H19F3N2.C12H20F2N2.2C12H22N2.C11H19ClN2.C11H21N3.C11H20N2.C10H18ClN3.C10H19N3/c1-17(2,3)15-14(12-13-10-8-7-9-11-13)21(18(4,5)6)20-16(15)19;1-11(2)9-13-12(14(3,4)5)10-16-17(13)15(6,7)8;1-13(2,3)11-9-15-16(14(4,5)6)12(11)10-7-8-10;1-10(2)12-11(13(3,4)5)9-15-16(12)14(6,7)8;1-9-11(12(3,4)5)10(2)15(14-9)13(6,7)8;1-10(2,3)8-7-16-17(11(4,5)6)9(8)12(13,14)15;1-11(2,3)8-7-15-16(12(4,5)6)9(8)10(13)14;1-9-10(11(2,3)4)8-14(13-9)12(5,6)7;1-9-10(11(2,3)4)8-13-14(9)12(5,6)7;1-10(2,3)8-7-14(11(4,5)6)13-9(8)12;1-8-9(10(2,3)4)12-13-14(8)11(5,6)7;1-10(2,3)9-7-12-13(8-9)11(4,5)6;1-9(2,3)7-8(11)14(13-12-7)10(4,5)6;1-9(2,3)8-7-13(12-11-8)10(4,5)6/h7-11H,12H2,1-6H3;10-11H,9H2,1-8H3;9-10H,7-8H2,1-6H3;9-10H,1-8H3;1-8H3;7H,1-6H3;7,10H,1-6H3;2*8H,1-7H3;7H,1-6H3;1-7H3;7-8H,1-6H3;1-6H3;7H,1-6H3.
What are the key properties of 5-benzyl-1,4-ditert-butyl-3-chloropyrazole;1,4-ditert-butyl-3-chloropyrazole;1,4-ditert-butyl-5-chlorotriazole;1,4-ditert-butyl-5-cyclopropylpyrazole;1,4-ditert-butyl-5-(difluoromethyl)pyrazole;1,4-ditert-butyl-3,5-dimethylpyrazole;1,4-ditert-butyl-5-(2-methylpropyl)pyrazole;1,4-ditert-butyl-3-methylpyrazole;1,4-ditert-butyl-5-methylpyrazole;1,4-ditert-butyl-5-methyltriazole;1,4-ditert-butyl-5-propan-2-ylpyrazole;1,4-ditert-butylpyrazole;1,4-ditert-butyltriazole;1,4-ditert-butyl-5-(trifluoromethyl)pyrazole?
5-benzyl-1,4-ditert-butyl-3-chloropyrazole;1,4-ditert-butyl-3-chloropyrazole;1,4-ditert-butyl-5-chlorotriazole;1,4-ditert-butyl-5-cyclopropylpyrazole;1,4-ditert-butyl-5-(difluoromethyl)pyrazole;1,4-ditert-butyl-3,5-dimethylpyrazole;1,4-ditert-butyl-5-(2-methylpropyl)pyrazole;1,4-ditert-butyl-3-methylpyrazole;1,4-ditert-butyl-5-methylpyrazole;1,4-ditert-butyl-5-methyltriazole;1,4-ditert-butyl-5-propan-2-ylpyrazole;1,4-ditert-butylpyrazole;1,4-ditert-butyltriazole;1,4-ditert-butyl-5-(trifluoromethyl)pyrazole has a molecular weight of 3046.95 g/mol, XLogP of 49.53, 7 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1,4-ditert-butyl-3-chloropyrazole;1,4-ditert-butyl-3-chloropyrazole;1,4-ditert-butyl-5-chlorotriazole;1,4-ditert-butyl-5-cyclopropylpyrazole;1,4-ditert-butyl-5-(difluoromethyl)pyrazole;1,4-ditert-butyl-3,5-dimethylpyrazole;1,4-ditert-butyl-5-(2-methylpropyl)pyrazole;1,4-ditert-butyl-3-methylpyrazole;1,4-ditert-butyl-5-methylpyrazole;1,4-ditert-butyl-5-methyltriazole;1,4-ditert-butyl-5-propan-2-ylpyrazole;1,4-ditert-butylpyrazole;1,4-ditert-butyltriazole;1,4-ditert-butyl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 160670391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).