4-[[3-(4-cyanophenyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid

C19H15N3O2 — CID 71451737

IUPAC4-[[3-(4-cyanophenyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid
SMILESCc1[nH]nc(C(=O)O)c1Cc1cccc(-c2ccc(C#N)cc2)c1
InChIInChI=1S/C19H15N3O2/c1-12-17(18(19(23)24)22-21-12)10-14-3-2-4-16(9-14)15-7-5-13(11-20)6-8-15/h2-9H,10H2,1H3,(H,21,22)(H,23,24)
InChIKeyNDLJYTPNOKOONM-UHFFFAOYSA-N
MW317.35 g/mol
LogP3.55
Rot. Bonds4

About 4-[[3-(4-cyanophenyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid

4-[[3-(4-cyanophenyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid (PubChem CID 71451737) has the molecular formula C19H15N3O2 and a molecular weight of 317.35 g/mol. Its IUPAC name is 4-[[3-(4-cyanophenyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(4-cyanophenyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid
PubChem CID71451737
Molecular FormulaC19H15N3O2
Molecular Weight317.35 g/mol
Exact Mass317.12
IUPAC Name4-[[3-(4-cyanophenyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid
SMILESCc1[nH]nc(C(=O)O)c1Cc1cccc(-c2ccc(C#N)cc2)c1
InChIInChI=1S/C19H15N3O2/c1-12-17(18(19(23)24)22-21-12)10-14-3-2-4-16(9-14)15-7-5-13(11-20)6-8-15/h2-9H,10H2,1H3,(H,21,22)(H,23,24)
InChIKeyNDLJYTPNOKOONM-UHFFFAOYSA-N
XLogP3.55
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-cyanophenyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 4-[[3-(4-cyanophenyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid (CID 71451737) is 4-[[3-(4-cyanophenyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[[3-(4-cyanophenyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 4-[[3-(4-cyanophenyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid is Cc1[nH]nc(C(=O)O)c1Cc1cccc(-c2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[[3-(4-cyanophenyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid?
The InChIKey is NDLJYTPNOKOONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2/c1-12-17(18(19(23)24)22-21-12)10-14-3-2-4-16(9-14)15-7-5-13(11-20)6-8-15/h2-9H,10H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 4-[[3-(4-cyanophenyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid?
4-[[3-(4-cyanophenyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid has a molecular weight of 317.35 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-cyanophenyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 71451737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).