5-benzyl-4-phenyl-1H-pyrazole-3-carboxylic acid

C17H14N2O2 — CID 64592799

IUPAC5-benzyl-4-phenyl-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C17H14N2O2/c20-17(21)16-15(13-9-5-2-6-10-13)14(18-19-16)11-12-7-3-1-4-8-12/h1-10H,11H2,(H,18,19)(H,20,21)
InChIKeyROUUKMFLAPJRIJ-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.37
Rot. Bonds4

About 5-benzyl-4-phenyl-1H-pyrazole-3-carboxylic acid

5-benzyl-4-phenyl-1H-pyrazole-3-carboxylic acid (PubChem CID 64592799) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 5-benzyl-4-phenyl-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-4-phenyl-1H-pyrazole-3-carboxylic acid
PubChem CID64592799
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name5-benzyl-4-phenyl-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C17H14N2O2/c20-17(21)16-15(13-9-5-2-6-10-13)14(18-19-16)11-12-7-3-1-4-8-12/h1-10H,11H2,(H,18,19)(H,20,21)
InChIKeyROUUKMFLAPJRIJ-UHFFFAOYSA-N
XLogP3.37
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-phenyl-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-benzyl-4-phenyl-1H-pyrazole-3-carboxylic acid (CID 64592799) is 5-benzyl-4-phenyl-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-benzyl-4-phenyl-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-benzyl-4-phenyl-1H-pyrazole-3-carboxylic acid is O=C(O)c1n[nH]c(Cc2ccccc2)c1-c1ccccc1.
What is the InChIKey of 5-benzyl-4-phenyl-1H-pyrazole-3-carboxylic acid?
The InChIKey is ROUUKMFLAPJRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c20-17(21)16-15(13-9-5-2-6-10-13)14(18-19-16)11-12-7-3-1-4-8-12/h1-10H,11H2,(H,18,19)(H,20,21).
What are the key properties of 5-benzyl-4-phenyl-1H-pyrazole-3-carboxylic acid?
5-benzyl-4-phenyl-1H-pyrazole-3-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-phenyl-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 64592799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).