2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;1-(4-fluorophenyl)-5-methylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one

C37H36ClF8N9O3 — CID 160721757

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;1-(4-fluorophenyl)-5-methylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one
SMILESCc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)O.Cc1c(N)cnn1-c1ccc(F)cc1.Cc1nc(C(F)(F)F)cn1C(C)C(=O)Cc1cnn(-c2ccc(F)cc2)c1C
InChIInChI=1S/C19H18F4N4O.C10H10FN3.C8H8ClF3N2O2/c1-11-14(9-24-27(11)16-6-4-15(20)5-7-16)8-17(28)12(2)26-10-18(19(21,22)23)25-13(26)3;1-7-10(12)6-13-14(7)9-4-2-8(11)3-5-9;1-3-5(9)6(8(10,11)12)13-14(3)4(2)7(15)16/h4-7,9-10,12H,8H2,1-3H3;2-6H,12H2,1H3;4H,1-2H3,(H,15,16)
InChIKeyRTESCEDWCUTPLH-UHFFFAOYSA-N
MW842.19 g/mol
LogP8.63
Rot. Bonds8

About 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;1-(4-fluorophenyl)-5-methylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;1-(4-fluorophenyl)-5-methylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one (PubChem CID 160721757) has the molecular formula C37H36ClF8N9O3 and a molecular weight of 842.19 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;1-(4-fluorophenyl)-5-methylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;1-(4-fluorophenyl)-5-methylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one
PubChem CID160721757
Molecular FormulaC37H36ClF8N9O3
Molecular Weight842.19 g/mol
Exact Mass841.25
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;1-(4-fluorophenyl)-5-methylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one
SMILESCc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)O.Cc1c(N)cnn1-c1ccc(F)cc1.Cc1nc(C(F)(F)F)cn1C(C)C(=O)Cc1cnn(-c2ccc(F)cc2)c1C
InChIInChI=1S/C19H18F4N4O.C10H10FN3.C8H8ClF3N2O2/c1-11-14(9-24-27(11)16-6-4-15(20)5-7-16)8-17(28)12(2)26-10-18(19(21,22)23)25-13(26)3;1-7-10(12)6-13-14(7)9-4-2-8(11)3-5-9;1-3-5(9)6(8(10,11)12)13-14(3)4(2)7(15)16/h4-7,9-10,12H,8H2,1-3H3;2-6H,12H2,1H3;4H,1-2H3,(H,15,16)
InChIKeyRTESCEDWCUTPLH-UHFFFAOYSA-N
XLogP8.63
TPSA151.67 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.19
LogP ≤ 58.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;1-(4-fluorophenyl)-5-methylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;1-(4-fluorophenyl)-5-methylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;1-(4-fluorophenyl)-5-methylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one (CID 160721757) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;1-(4-fluorophenyl)-5-methylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;1-(4-fluorophenyl)-5-methylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;1-(4-fluorophenyl)-5-methylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one is Cc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)O.Cc1c(N)cnn1-c1ccc(F)cc1.Cc1nc(C(F)(F)F)cn1C(C)C(=O)Cc1cnn(-c2ccc(F)cc2)c1C.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;1-(4-fluorophenyl)-5-methylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one?
The InChIKey is RTESCEDWCUTPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N4O.C10H10FN3.C8H8ClF3N2O2/c1-11-14(9-24-27(11)16-6-4-15(20)5-7-16)8-17(28)12(2)26-10-18(19(21,22)23)25-13(26)3;1-7-10(12)6-13-14(7)9-4-2-8(11)3-5-9;1-3-5(9)6(8(10,11)12)13-14(3)4(2)7(15)16/h4-7,9-10,12H,8H2,1-3H3;2-6H,12H2,1H3;4H,1-2H3,(H,15,16).
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;1-(4-fluorophenyl)-5-methylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;1-(4-fluorophenyl)-5-methylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one has a molecular weight of 842.19 g/mol, XLogP of 8.63, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;1-(4-fluorophenyl)-5-methylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one is sourced from PubChem (CID 160721757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).