1-(3-chloro-4-fluorophenyl)-5-propan-2-yl-3-(2,4,4-trimethylpentyl)pyrazole-4-carboxylic acid

C21H28ClFN2O2 — CID 3728413

IUPAC1-(3-chloro-4-fluorophenyl)-5-propan-2-yl-3-(2,4,4-trimethylpentyl)pyrazole-4-carboxylic acid
SMILESCC(Cc1nn(-c2ccc(F)c(Cl)c2)c(C(C)C)c1C(=O)O)CC(C)(C)C
InChIInChI=1S/C21H28ClFN2O2/c1-12(2)19-18(20(26)27)17(9-13(3)11-21(4,5)6)24-25(19)14-7-8-16(23)15(22)10-14/h7-8,10,12-13H,9,11H2,1-6H3,(H,26,27)
InChIKeyVGGMXVKHOVNZOI-UHFFFAOYSA-N
MW394.92 g/mol
LogP6.10
Rot. Bonds6

About 1-(3-chloro-4-fluorophenyl)-5-propan-2-yl-3-(2,4,4-trimethylpentyl)pyrazole-4-carboxylic acid

1-(3-chloro-4-fluorophenyl)-5-propan-2-yl-3-(2,4,4-trimethylpentyl)pyrazole-4-carboxylic acid (PubChem CID 3728413) has the molecular formula C21H28ClFN2O2 and a molecular weight of 394.92 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-5-propan-2-yl-3-(2,4,4-trimethylpentyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-5-propan-2-yl-3-(2,4,4-trimethylpentyl)pyrazole-4-carboxylic acid
PubChem CID3728413
Molecular FormulaC21H28ClFN2O2
Molecular Weight394.92 g/mol
Exact Mass394.18
IUPAC Name1-(3-chloro-4-fluorophenyl)-5-propan-2-yl-3-(2,4,4-trimethylpentyl)pyrazole-4-carboxylic acid
SMILESCC(Cc1nn(-c2ccc(F)c(Cl)c2)c(C(C)C)c1C(=O)O)CC(C)(C)C
InChIInChI=1S/C21H28ClFN2O2/c1-12(2)19-18(20(26)27)17(9-13(3)11-21(4,5)6)24-25(19)14-7-8-16(23)15(22)10-14/h7-8,10,12-13H,9,11H2,1-6H3,(H,26,27)
InChIKeyVGGMXVKHOVNZOI-UHFFFAOYSA-N
XLogP6.10
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.92
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 3699576
1-(3-chloro-4-fluorophenyl)-5-ethyl-3-(6-hydroxy-2,6-dimethylheptyl)pyrazole-4-carboxylic acid
CID 3689123
1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 3868140
1-(4-tert-butylphenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 3680388
1-(3-chloro-4-fluorophenyl)-3-ethyl-5-propylpyrazole-4-carboxylic acid
CID 3273995
[1-(3-chloro-4-fluorophenyl)-5-propan-2-yltriazol-4-yl]methanol
CID 82195368
1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 3834845
1-(2,5-dichlorophenyl)-3-ethyl-5-propan-2-ylpyrazole-4-carboxylic acid
CID 3687135
1-(3-chloro-4-fluorophenyl)-3-[(Z)-hex-3-enyl]-5-methylpyrazole-4-carboxylic acid
CID 134086161
1-(2-fluorophenyl)-3-(6-methoxy-2,6-dimethylheptyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 5179314
1-(3-chloro-4-fluorophenyl)-N,N-dimethyl-5-propan-2-ylpyrazole-3-carboxamide
CID 126625269
1-(2,5-dichlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazole-4-carboxylic acid
CID 3763664

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-propan-2-yl-3-(2,4,4-trimethylpentyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-propan-2-yl-3-(2,4,4-trimethylpentyl)pyrazole-4-carboxylic acid (CID 3728413) is 1-(3-chloro-4-fluorophenyl)-5-propan-2-yl-3-(2,4,4-trimethylpentyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-5-propan-2-yl-3-(2,4,4-trimethylpentyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-5-propan-2-yl-3-(2,4,4-trimethylpentyl)pyrazole-4-carboxylic acid is CC(Cc1nn(-c2ccc(F)c(Cl)c2)c(C(C)C)c1C(=O)O)CC(C)(C)C.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-5-propan-2-yl-3-(2,4,4-trimethylpentyl)pyrazole-4-carboxylic acid?
The InChIKey is VGGMXVKHOVNZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClFN2O2/c1-12(2)19-18(20(26)27)17(9-13(3)11-21(4,5)6)24-25(19)14-7-8-16(23)15(22)10-14/h7-8,10,12-13H,9,11H2,1-6H3,(H,26,27).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-5-propan-2-yl-3-(2,4,4-trimethylpentyl)pyrazole-4-carboxylic acid?
1-(3-chloro-4-fluorophenyl)-5-propan-2-yl-3-(2,4,4-trimethylpentyl)pyrazole-4-carboxylic acid has a molecular weight of 394.92 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-5-propan-2-yl-3-(2,4,4-trimethylpentyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 3728413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).