1-(4-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid

C20H19ClN2O2 — CID 3790797

IUPAC1-(4-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid
SMILESCC(C)Cc1ccc(-c2cc(C(=O)O)n(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C20H19ClN2O2/c1-13(2)11-14-3-5-15(6-4-14)18-12-19(20(24)25)23(22-18)17-9-7-16(21)8-10-17/h3-10,12-13H,11H2,1-2H3,(H,24,25)
InChIKeySRILFVNZEDFIDS-UHFFFAOYSA-N
MW354.84 g/mol
LogP5.09
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid

1-(4-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid (PubChem CID 3790797) has the molecular formula C20H19ClN2O2 and a molecular weight of 354.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid
PubChem CID3790797
Molecular FormulaC20H19ClN2O2
Molecular Weight354.84 g/mol
Exact Mass354.11
IUPAC Name1-(4-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid
SMILESCC(C)Cc1ccc(-c2cc(C(=O)O)n(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C20H19ClN2O2/c1-13(2)11-14-3-5-15(6-4-14)18-12-19(20(24)25)23(22-18)17-9-7-16(21)8-10-17/h3-10,12-13H,11H2,1-2H3,(H,24,25)
InChIKeySRILFVNZEDFIDS-UHFFFAOYSA-N
XLogP5.09
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.84
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid (CID 3790797) is 1-(4-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid is CC(C)Cc1ccc(-c2cc(C(=O)O)n(-c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid?
The InChIKey is SRILFVNZEDFIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2/c1-13(2)11-14-3-5-15(6-4-14)18-12-19(20(24)25)23(22-18)17-9-7-16(21)8-10-17/h3-10,12-13H,11H2,1-2H3,(H,24,25).
What are the key properties of 1-(4-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid?
1-(4-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid has a molecular weight of 354.84 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 3790797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).