1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid

C39H43Cl2F6N11O3 — CID 161107453

IUPAC1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid
SMILESCC(C)c1c(N)cnn1-c1ccc(Cl)cc1.Cc1nc(C(F)(F)F)nn1C(C)C(=O)Cc1cnn(-c2ccc(Cl)cc2)c1C(C)C.Cc1nc(C(F)(F)F)nn1C(C)C(=O)O
InChIInChI=1S/C20H21ClF3N5O.C12H14ClN3.C7H8F3N3O2/c1-11(2)18-14(10-25-29(18)16-7-5-15(21)6-8-16)9-17(30)12(3)28-13(4)26-19(27-28)20(22,23)24;1-8(2)12-11(14)7-15-16(12)10-5-3-9(13)4-6-10;1-3(5(14)15)13-4(2)11-6(12-13)7(8,9)10/h5-8,10-12H,9H2,1-4H3;3-8H,14H2,1-2H3;3H,1-2H3,(H,14,15)
InChIKeyUJGBAEXXDQFPTM-UHFFFAOYSA-N
MW898.74 g/mol
LogP9.42
Rot. Bonds10

About 1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid

1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid (PubChem CID 161107453) has the molecular formula C39H43Cl2F6N11O3 and a molecular weight of 898.74 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid
PubChem CID161107453
Molecular FormulaC39H43Cl2F6N11O3
Molecular Weight898.74 g/mol
Exact Mass897.28
IUPAC Name1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid
SMILESCC(C)c1c(N)cnn1-c1ccc(Cl)cc1.Cc1nc(C(F)(F)F)nn1C(C)C(=O)Cc1cnn(-c2ccc(Cl)cc2)c1C(C)C.Cc1nc(C(F)(F)F)nn1C(C)C(=O)O
InChIInChI=1S/C20H21ClF3N5O.C12H14ClN3.C7H8F3N3O2/c1-11(2)18-14(10-25-29(18)16-7-5-15(21)6-8-16)9-17(30)12(3)28-13(4)26-19(27-28)20(22,23)24;1-8(2)12-11(14)7-15-16(12)10-5-3-9(13)4-6-10;1-3(5(14)15)13-4(2)11-6(12-13)7(8,9)10/h5-8,10-12H,9H2,1-4H3;3-8H,14H2,1-2H3;3H,1-2H3,(H,14,15)
InChIKeyUJGBAEXXDQFPTM-UHFFFAOYSA-N
XLogP9.42
TPSA177.45 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.74
LogP ≤ 59.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid with MolForge

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Related Compounds

(3S)-1-[1-(4-chlorophenyl)-3-[2-[3-(4-chlorophenyl)-5-[(3S)-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-2-oxopyrrolidin-1-yl]triazol-4-yl]propyl]-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one
CID 132004646
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]butan-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pentan-2-one;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]propan-2-one;(3S)-1-[1-(4-chlorophenyl)-5-cyclobutylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one;1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one
CID 157154939
3-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-methylbutan-2-one;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanoic acid;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine
CID 157222508
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]propan-2-one;5-ethyl-1-(4-fluorophenyl)pyrazol-4-amine;methane
CID 157236412
(3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;(3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)pyrrol-1-yl]hexan-2-one
CID 157237578
5-Tert-butyl-1-(4-fluorophenyl)pyrazol-4-amine;1-[5-tert-butyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid
CID 157991910
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]propan-2-one;5-ethyl-1-(4-fluorophenyl)pyrazol-4-amine
CID 158055973
1-(4-Fluorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoic acid
CID 158159932
3-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-methylbutan-2-one;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanoic acid;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine;methane
CID 158295385
4-chlorobenzoyl chloride;1-(4-chlorophenyl)-3-methylbutan-1-one;1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-amine;N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide;4-chloro-N-propan-2-ylbenzenecarboximidoyl chloride;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid
CID 158321834
1-[1-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propan-1-one;1-(4-chlorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid
CID 158398140
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pentan-2-one;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine
CID 158472738

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid?
The IUPAC name of 1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid (CID 161107453) is 1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid.
What is the SMILES notation for 1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid?
The canonical SMILES for 1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid is CC(C)c1c(N)cnn1-c1ccc(Cl)cc1.Cc1nc(C(F)(F)F)nn1C(C)C(=O)Cc1cnn(-c2ccc(Cl)cc2)c1C(C)C.Cc1nc(C(F)(F)F)nn1C(C)C(=O)O.
What is the InChIKey of 1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid?
The InChIKey is UJGBAEXXDQFPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N5O.C12H14ClN3.C7H8F3N3O2/c1-11(2)18-14(10-25-29(18)16-7-5-15(21)6-8-16)9-17(30)12(3)28-13(4)26-19(27-28)20(22,23)24;1-8(2)12-11(14)7-15-16(12)10-5-3-9(13)4-6-10;1-3(5(14)15)13-4(2)11-6(12-13)7(8,9)10/h5-8,10-12H,9H2,1-4H3;3-8H,14H2,1-2H3;3H,1-2H3,(H,14,15).
What are the key properties of 1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid?
1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid has a molecular weight of 898.74 g/mol, XLogP of 9.42, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid is sourced from PubChem (CID 161107453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).