1-(3-chloro-4-fluorophenyl)-3-(2-methylpropyl)-5-phenylpyrazole-4-carboxylic acid

C20H18ClFN2O2 — CID 3729920

IUPAC1-(3-chloro-4-fluorophenyl)-3-(2-methylpropyl)-5-phenylpyrazole-4-carboxylic acid
SMILESCC(C)Cc1nn(-c2ccc(F)c(Cl)c2)c(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C20H18ClFN2O2/c1-12(2)10-17-18(20(25)26)19(13-6-4-3-5-7-13)24(23-17)14-8-9-16(22)15(21)11-14/h3-9,11-12H,10H2,1-2H3,(H,25,26)
InChIKeyMYOWUKRUPCPXOK-UHFFFAOYSA-N
MW372.83 g/mol
LogP5.23
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-3-(2-methylpropyl)-5-phenylpyrazole-4-carboxylic acid

1-(3-chloro-4-fluorophenyl)-3-(2-methylpropyl)-5-phenylpyrazole-4-carboxylic acid (PubChem CID 3729920) has the molecular formula C20H18ClFN2O2 and a molecular weight of 372.83 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(2-methylpropyl)-5-phenylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(2-methylpropyl)-5-phenylpyrazole-4-carboxylic acid
PubChem CID3729920
Molecular FormulaC20H18ClFN2O2
Molecular Weight372.83 g/mol
Exact Mass372.10
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(2-methylpropyl)-5-phenylpyrazole-4-carboxylic acid
SMILESCC(C)Cc1nn(-c2ccc(F)c(Cl)c2)c(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C20H18ClFN2O2/c1-12(2)10-17-18(20(25)26)19(13-6-4-3-5-7-13)24(23-17)14-8-9-16(22)15(21)11-14/h3-9,11-12H,10H2,1-2H3,(H,25,26)
InChIKeyMYOWUKRUPCPXOK-UHFFFAOYSA-N
XLogP5.23
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.83
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-1,3-diphenyl-1H-pyrazole-4-carboxylic acid
CID 673680
5-(4-Chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazole-3-carboxylic acid
CID 1477243
3-(4-chlorophenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 829984
1-(4-chlorophenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 3269951
1-(4-Chlorophenyl)-3-phenyl-pyrazole-4-carboxylic acid
CID 43217704
5-(2-Chlorophenyl)-1-(3-chlorophenyl)-1H-pyrazole-3-carboxylic acid
CID 1477249
5-(2-chlorophenyl)-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 1477254
5-(2-chlorophenyl)-1-(4-methylphenyl)-1H-pyrazole-3-carboxylic acid
CID 3730168
3-Methyl-1,5-diphenyl-1H-pyrazole-4-carboxylic acid
CID 775692
1-(4-chlorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
CID 8077410
5-(4-chlorophenyl)-1-(4-methylphenyl)-1H-pyrazole-3-carboxylic acid
CID 1477242
1-(3,4-Dichlorophenyl)-5-(4-methylphenyl)pyrazole-3-carboxylic acid
CID 24271076

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(2-methylpropyl)-5-phenylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(2-methylpropyl)-5-phenylpyrazole-4-carboxylic acid (CID 3729920) is 1-(3-chloro-4-fluorophenyl)-3-(2-methylpropyl)-5-phenylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(2-methylpropyl)-5-phenylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(2-methylpropyl)-5-phenylpyrazole-4-carboxylic acid is CC(C)Cc1nn(-c2ccc(F)c(Cl)c2)c(-c2ccccc2)c1C(=O)O.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(2-methylpropyl)-5-phenylpyrazole-4-carboxylic acid?
The InChIKey is MYOWUKRUPCPXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O2/c1-12(2)10-17-18(20(25)26)19(13-6-4-3-5-7-13)24(23-17)14-8-9-16(22)15(21)11-14/h3-9,11-12H,10H2,1-2H3,(H,25,26).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(2-methylpropyl)-5-phenylpyrazole-4-carboxylic acid?
1-(3-chloro-4-fluorophenyl)-3-(2-methylpropyl)-5-phenylpyrazole-4-carboxylic acid has a molecular weight of 372.83 g/mol, XLogP of 5.23, 5 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)-3-(2-methylpropyl)-5-phenylpyrazole-4-carboxylic acid is sourced from PubChem (CID 3729920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).