1-(3-chlorophenyl)-3-(2,2-dimethylpropyl)-5-phenylpyrazole-4-carboxylic acid

C21H21ClN2O2 — CID 3767155

IUPAC1-(3-chlorophenyl)-3-(2,2-dimethylpropyl)-5-phenylpyrazole-4-carboxylic acid
SMILESCC(C)(C)Cc1nn(-c2cccc(Cl)c2)c(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C21H21ClN2O2/c1-21(2,3)13-17-18(20(25)26)19(14-8-5-4-6-9-14)24(23-17)16-11-7-10-15(22)12-16/h4-12H,13H2,1-3H3,(H,25,26)
InChIKeyWGZQMHGPYYBYBR-UHFFFAOYSA-N
MW368.86 g/mol
LogP5.48
Rot. Bonds4

About 1-(3-chlorophenyl)-3-(2,2-dimethylpropyl)-5-phenylpyrazole-4-carboxylic acid

1-(3-chlorophenyl)-3-(2,2-dimethylpropyl)-5-phenylpyrazole-4-carboxylic acid (PubChem CID 3767155) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(2,2-dimethylpropyl)-5-phenylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(2,2-dimethylpropyl)-5-phenylpyrazole-4-carboxylic acid
PubChem CID3767155
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC Name1-(3-chlorophenyl)-3-(2,2-dimethylpropyl)-5-phenylpyrazole-4-carboxylic acid
SMILESCC(C)(C)Cc1nn(-c2cccc(Cl)c2)c(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C21H21ClN2O2/c1-21(2,3)13-17-18(20(25)26)19(14-8-5-4-6-9-14)24(23-17)16-11-7-10-15(22)12-16/h4-12H,13H2,1-3H3,(H,25,26)
InChIKeyWGZQMHGPYYBYBR-UHFFFAOYSA-N
XLogP5.48
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.86
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(2,2-dimethylpropyl)-5-phenylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(3-chlorophenyl)-3-(2,2-dimethylpropyl)-5-phenylpyrazole-4-carboxylic acid (CID 3767155) is 1-(3-chlorophenyl)-3-(2,2-dimethylpropyl)-5-phenylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(2,2-dimethylpropyl)-5-phenylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3-chlorophenyl)-3-(2,2-dimethylpropyl)-5-phenylpyrazole-4-carboxylic acid is CC(C)(C)Cc1nn(-c2cccc(Cl)c2)c(-c2ccccc2)c1C(=O)O.
What is the InChIKey of 1-(3-chlorophenyl)-3-(2,2-dimethylpropyl)-5-phenylpyrazole-4-carboxylic acid?
The InChIKey is WGZQMHGPYYBYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c1-21(2,3)13-17-18(20(25)26)19(14-8-5-4-6-9-14)24(23-17)16-11-7-10-15(22)12-16/h4-12H,13H2,1-3H3,(H,25,26).
What are the key properties of 1-(3-chlorophenyl)-3-(2,2-dimethylpropyl)-5-phenylpyrazole-4-carboxylic acid?
1-(3-chlorophenyl)-3-(2,2-dimethylpropyl)-5-phenylpyrazole-4-carboxylic acid has a molecular weight of 368.86 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(2,2-dimethylpropyl)-5-phenylpyrazole-4-carboxylic acid is sourced from PubChem (CID 3767155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).