1-(2,4-dichlorophenyl)-4-methyl-5-phenylpyrazole-3-carboxylic acid

C17H12Cl2N2O2 — CID 71533850

IUPAC1-(2,4-dichlorophenyl)-4-methyl-5-phenylpyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccccc1
InChIInChI=1S/C17H12Cl2N2O2/c1-10-15(17(22)23)20-21(14-8-7-12(18)9-13(14)19)16(10)11-5-3-2-4-6-11/h2-9H,1H3,(H,22,23)
InChIKeyNGJTWWWUHPKDKC-UHFFFAOYSA-N
MW347.20 g/mol
LogP4.85
Rot. Bonds3

About 1-(2,4-dichlorophenyl)-4-methyl-5-phenylpyrazole-3-carboxylic acid

1-(2,4-dichlorophenyl)-4-methyl-5-phenylpyrazole-3-carboxylic acid (PubChem CID 71533850) has the molecular formula C17H12Cl2N2O2 and a molecular weight of 347.20 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-4-methyl-5-phenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-4-methyl-5-phenylpyrazole-3-carboxylic acid
PubChem CID71533850
Molecular FormulaC17H12Cl2N2O2
Molecular Weight347.20 g/mol
Exact Mass346.03
IUPAC Name1-(2,4-dichlorophenyl)-4-methyl-5-phenylpyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccccc1
InChIInChI=1S/C17H12Cl2N2O2/c1-10-15(17(22)23)20-21(14-8-7-12(18)9-13(14)19)16(10)11-5-3-2-4-6-11/h2-9H,1H3,(H,22,23)
InChIKeyNGJTWWWUHPKDKC-UHFFFAOYSA-N
XLogP4.85
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-(3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 807356
1,5-diphenyl-1H-pyrazole-3-carboxylic acid
CID 869152
3-butyl-1-(2,4-dichlorophenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
CID 14971702
5-(4-Chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazole-3-carboxylic acid
CID 1477243
1-(4-fluorophenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 1477271
1-(3-Methylphenyl)-5-Phenyl-1h-Pyrazole-3-Carboxylic Acid
CID 869081
1-[2,4,6-Trichlorophenyl]-3-butyl-4-[[2'-(1H-tetrazol-5-yl)-1,1'-biphenyl-4-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 10325927
1,5-bis(4-chlorophenyl)-1H-pyrazole-3-carboxylic acid
CID 1477238
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
CID 1477240
1-(2,4-dichlorophenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 1477270
1-(4-chlorophenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 3269951
5-(2-Chlorophenyl)-1-(3-chlorophenyl)-1H-pyrazole-3-carboxylic acid
CID 1477249

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-4-methyl-5-phenylpyrazole-3-carboxylic acid?
The IUPAC name of 1-(2,4-dichlorophenyl)-4-methyl-5-phenylpyrazole-3-carboxylic acid (CID 71533850) is 1-(2,4-dichlorophenyl)-4-methyl-5-phenylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-4-methyl-5-phenylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2,4-dichlorophenyl)-4-methyl-5-phenylpyrazole-3-carboxylic acid is Cc1c(C(=O)O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccccc1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-4-methyl-5-phenylpyrazole-3-carboxylic acid?
The InChIKey is NGJTWWWUHPKDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O2/c1-10-15(17(22)23)20-21(14-8-7-12(18)9-13(14)19)16(10)11-5-3-2-4-6-11/h2-9H,1H3,(H,22,23).
What are the key properties of 1-(2,4-dichlorophenyl)-4-methyl-5-phenylpyrazole-3-carboxylic acid?
1-(2,4-dichlorophenyl)-4-methyl-5-phenylpyrazole-3-carboxylic acid has a molecular weight of 347.20 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-4-methyl-5-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 71533850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).