4-tert-butyl-1-methylpyrazole;1-cyclopropyl-4-propan-2-ylpyrazole;1-(difluoromethyl)-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;2-methyl-1-(3-methyl-4-propan-2-ylpyrazol-1-yl)propan-2-ol;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;4-propan-2-yl-1H-pyrazole;6-propan-2-ylquinoline

C99H156F2N20O2S — CID 160726935

IUPAC4-tert-butyl-1-methylpyrazole;1-cyclopropyl-4-propan-2-ylpyrazole;1-(difluoromethyl)-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;2-methyl-1-(3-methyl-4-propan-2-ylpyrazol-1-yl)propan-2-ol;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;4-propan-2-yl-1H-pyrazole;6-propan-2-ylquinoline
SMILESCC(C)c1ccc2ncccc2c1.CC(C)c1ccn(C)n1.CC(C)c1ccnn1C.CC(C)c1cn[nH]c1.CC(C)c1cnn(C(F)F)c1.CC(C)c1cnn(C)c1.CC(C)c1cnn(C2CC2)c1.Cc1cc(C(C)C)ccn1.Cc1nc(C)c(C(C)C)s1.Cc1nn(CC(C)(C)O)cc1C(C)C.Cc1noc(C)c1C(C)C.Cn1cc(C(C)(C)C)cn1
InChIInChI=1S/C12H13N.C11H20N2O.C9H14N2.C9H13N.C8H14N2.C8H13NO.C8H13NS.C7H10F2N2.3C7H12N2.C6H10N2/c1-9(2)10-5-6-12-11(8-10)4-3-7-13-12;1-8(2)10-6-13(12-9(10)3)7-11(4,5)14;1-7(2)8-5-10-11(6-8)9-3-4-9;1-7(2)9-4-5-10-8(3)6-9;1-8(2,3)7-5-9-10(4)6-7;1-5(2)8-6(3)9-10-7(8)4;1-5(2)8-6(3)9-7(4)10-8;1-5(2)6-3-10-11(4-6)7(8)9;1-6(2)7-4-8-9(3)5-7;1-6(2)7-4-5-9(3)8-7;1-6(2)7-4-5-8-9(7)3;1-5(2)6-3-7-8-4-6/h3-9H,1-2H3;6,8,14H,7H2,1-5H3;5-7,9H,3-4H2,1-2H3;4-7H,1-3H3;5-6H,1-4H3;2*5H,1-4H3;3-5,7H,1-2H3;3*4-6H,1-3H3;3-5H,1-2H3,(H,7,8)
InChIKeyRTVHXQPTNZSMLX-UHFFFAOYSA-N
MW1728.54 g/mol
LogP25.88
Rot. Bonds15

About 4-tert-butyl-1-methylpyrazole;1-cyclopropyl-4-propan-2-ylpyrazole;1-(difluoromethyl)-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;2-methyl-1-(3-methyl-4-propan-2-ylpyrazol-1-yl)propan-2-ol;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;4-propan-2-yl-1H-pyrazole;6-propan-2-ylquinoline

4-tert-butyl-1-methylpyrazole;1-cyclopropyl-4-propan-2-ylpyrazole;1-(difluoromethyl)-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;2-methyl-1-(3-methyl-4-propan-2-ylpyrazol-1-yl)propan-2-ol;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;4-propan-2-yl-1H-pyrazole;6-propan-2-ylquinoline (PubChem CID 160726935) has the molecular formula C99H156F2N20O2S and a molecular weight of 1728.54 g/mol. Its IUPAC name is 4-tert-butyl-1-methylpyrazole;1-cyclopropyl-4-propan-2-ylpyrazole;1-(difluoromethyl)-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;2-methyl-1-(3-methyl-4-propan-2-ylpyrazol-1-yl)propan-2-ol;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;4-propan-2-yl-1H-pyrazole;6-propan-2-ylquinoline.

Molecular Properties

Compound Name4-tert-butyl-1-methylpyrazole;1-cyclopropyl-4-propan-2-ylpyrazole;1-(difluoromethyl)-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;2-methyl-1-(3-methyl-4-propan-2-ylpyrazol-1-yl)propan-2-ol;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;4-propan-2-yl-1H-pyrazole;6-propan-2-ylquinoline
PubChem CID160726935
Molecular FormulaC99H156F2N20O2S
Molecular Weight1728.54 g/mol
Exact Mass1727.24
IUPAC Name4-tert-butyl-1-methylpyrazole;1-cyclopropyl-4-propan-2-ylpyrazole;1-(difluoromethyl)-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;2-methyl-1-(3-methyl-4-propan-2-ylpyrazol-1-yl)propan-2-ol;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;4-propan-2-yl-1H-pyrazole;6-propan-2-ylquinoline
SMILESCC(C)c1ccc2ncccc2c1.CC(C)c1ccn(C)n1.CC(C)c1ccnn1C.CC(C)c1cn[nH]c1.CC(C)c1cnn(C(F)F)c1.CC(C)c1cnn(C)c1.CC(C)c1cnn(C2CC2)c1.Cc1cc(C(C)C)ccn1.Cc1nc(C)c(C(C)C)s1.Cc1nn(CC(C)(C)O)cc1C(C)C.Cc1noc(C)c1C(C)C.Cn1cc(C(C)(C)C)cn1
InChIInChI=1S/C12H13N.C11H20N2O.C9H14N2.C9H13N.C8H14N2.C8H13NO.C8H13NS.C7H10F2N2.3C7H12N2.C6H10N2/c1-9(2)10-5-6-12-11(8-10)4-3-7-13-12;1-8(2)10-6-13(12-9(10)3)7-11(4,5)14;1-7(2)8-5-10-11(6-8)9-3-4-9;1-7(2)9-4-5-10-8(3)6-9;1-8(2,3)7-5-9-10(4)6-7;1-5(2)8-6(3)9-10-7(8)4;1-5(2)8-6(3)9-7(4)10-8;1-5(2)6-3-10-11(4-6)7(8)9;1-6(2)7-4-8-9(3)5-7;1-6(2)7-4-5-9(3)8-7;1-6(2)7-4-5-8-9(7)3;1-5(2)6-3-7-8-4-6/h3-9H,1-2H3;6,8,14H,7H2,1-5H3;5-7,9H,3-4H2,1-2H3;4-7H,1-3H3;5-6H,1-4H3;2*5H,1-4H3;3-5,7H,1-2H3;3*4-6H,1-3H3;3-5H,1-2H3,(H,7,8)
InChIKeyRTVHXQPTNZSMLX-UHFFFAOYSA-N
XLogP25.88
TPSA238.35 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001728.54
LogP ≤ 525.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Analyze 4-tert-butyl-1-methylpyrazole;1-cyclopropyl-4-propan-2-ylpyrazole;1-(difluoromethyl)-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;2-methyl-1-(3-methyl-4-propan-2-ylpyrazol-1-yl)propan-2-ol;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;4-propan-2-yl-1H-pyrazole;6-propan-2-ylquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-methylpyrazole;1-cyclopropyl-4-propan-2-ylpyrazole;1-(difluoromethyl)-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;2-methyl-1-(3-methyl-4-propan-2-ylpyrazol-1-yl)propan-2-ol;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;4-propan-2-yl-1H-pyrazole;6-propan-2-ylquinoline?
The IUPAC name of 4-tert-butyl-1-methylpyrazole;1-cyclopropyl-4-propan-2-ylpyrazole;1-(difluoromethyl)-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;2-methyl-1-(3-methyl-4-propan-2-ylpyrazol-1-yl)propan-2-ol;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;4-propan-2-yl-1H-pyrazole;6-propan-2-ylquinoline (CID 160726935) is 4-tert-butyl-1-methylpyrazole;1-cyclopropyl-4-propan-2-ylpyrazole;1-(difluoromethyl)-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;2-methyl-1-(3-methyl-4-propan-2-ylpyrazol-1-yl)propan-2-ol;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;4-propan-2-yl-1H-pyrazole;6-propan-2-ylquinoline.
What is the SMILES notation for 4-tert-butyl-1-methylpyrazole;1-cyclopropyl-4-propan-2-ylpyrazole;1-(difluoromethyl)-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;2-methyl-1-(3-methyl-4-propan-2-ylpyrazol-1-yl)propan-2-ol;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;4-propan-2-yl-1H-pyrazole;6-propan-2-ylquinoline?
The canonical SMILES for 4-tert-butyl-1-methylpyrazole;1-cyclopropyl-4-propan-2-ylpyrazole;1-(difluoromethyl)-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;2-methyl-1-(3-methyl-4-propan-2-ylpyrazol-1-yl)propan-2-ol;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;4-propan-2-yl-1H-pyrazole;6-propan-2-ylquinoline is CC(C)c1ccc2ncccc2c1.CC(C)c1ccn(C)n1.CC(C)c1ccnn1C.CC(C)c1cn[nH]c1.CC(C)c1cnn(C(F)F)c1.CC(C)c1cnn(C)c1.CC(C)c1cnn(C2CC2)c1.Cc1cc(C(C)C)ccn1.Cc1nc(C)c(C(C)C)s1.Cc1nn(CC(C)(C)O)cc1C(C)C.Cc1noc(C)c1C(C)C.Cn1cc(C(C)(C)C)cn1.
What is the InChIKey of 4-tert-butyl-1-methylpyrazole;1-cyclopropyl-4-propan-2-ylpyrazole;1-(difluoromethyl)-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;2-methyl-1-(3-methyl-4-propan-2-ylpyrazol-1-yl)propan-2-ol;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;4-propan-2-yl-1H-pyrazole;6-propan-2-ylquinoline?
The InChIKey is RTVHXQPTNZSMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N.C11H20N2O.C9H14N2.C9H13N.C8H14N2.C8H13NO.C8H13NS.C7H10F2N2.3C7H12N2.C6H10N2/c1-9(2)10-5-6-12-11(8-10)4-3-7-13-12;1-8(2)10-6-13(12-9(10)3)7-11(4,5)14;1-7(2)8-5-10-11(6-8)9-3-4-9;1-7(2)9-4-5-10-8(3)6-9;1-8(2,3)7-5-9-10(4)6-7;1-5(2)8-6(3)9-10-7(8)4;1-5(2)8-6(3)9-7(4)10-8;1-5(2)6-3-10-11(4-6)7(8)9;1-6(2)7-4-8-9(3)5-7;1-6(2)7-4-5-9(3)8-7;1-6(2)7-4-5-8-9(7)3;1-5(2)6-3-7-8-4-6/h3-9H,1-2H3;6,8,14H,7H2,1-5H3;5-7,9H,3-4H2,1-2H3;4-7H,1-3H3;5-6H,1-4H3;2*5H,1-4H3;3-5,7H,1-2H3;3*4-6H,1-3H3;3-5H,1-2H3,(H,7,8).
What are the key properties of 4-tert-butyl-1-methylpyrazole;1-cyclopropyl-4-propan-2-ylpyrazole;1-(difluoromethyl)-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;2-methyl-1-(3-methyl-4-propan-2-ylpyrazol-1-yl)propan-2-ol;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;4-propan-2-yl-1H-pyrazole;6-propan-2-ylquinoline?
4-tert-butyl-1-methylpyrazole;1-cyclopropyl-4-propan-2-ylpyrazole;1-(difluoromethyl)-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;2-methyl-1-(3-methyl-4-propan-2-ylpyrazol-1-yl)propan-2-ol;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;4-propan-2-yl-1H-pyrazole;6-propan-2-ylquinoline has a molecular weight of 1728.54 g/mol, XLogP of 25.88, 15 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-methylpyrazole;1-cyclopropyl-4-propan-2-ylpyrazole;1-(difluoromethyl)-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;2-methyl-1-(3-methyl-4-propan-2-ylpyrazol-1-yl)propan-2-ol;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;4-propan-2-yl-1H-pyrazole;6-propan-2-ylquinoline is sourced from PubChem (CID 160726935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).