5-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrazole-3-carboxylic acid

C22H21N3O2 — CID 19799551

IUPAC5-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrazole-3-carboxylic acid
SMILESCCCCc1cc(C(=O)O)nn1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C22H21N3O2/c1-2-3-7-19-13-21(22(26)27)24-25(19)15-16-9-11-17(12-10-16)20-8-5-4-6-18(20)14-23/h4-6,8-13H,2-3,7,15H2,1H3,(H,26,27)
InChIKeyADJWFKAMWGNWJO-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.51
Rot. Bonds7

About 5-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrazole-3-carboxylic acid

5-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrazole-3-carboxylic acid (PubChem CID 19799551) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 5-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrazole-3-carboxylic acid
PubChem CID19799551
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name5-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrazole-3-carboxylic acid
SMILESCCCCc1cc(C(=O)O)nn1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C22H21N3O2/c1-2-3-7-19-13-21(22(26)27)24-25(19)15-16-9-11-17(12-10-16)20-8-5-4-6-18(20)14-23/h4-6,8-13H,2-3,7,15H2,1H3,(H,26,27)
InChIKeyADJWFKAMWGNWJO-UHFFFAOYSA-N
XLogP4.51
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-butyl-1-[(3-cyano-4-phenylphenyl)methyl]pyrazole-3-carboxylate
CID 19799548
1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-propylpyrazole-3-carboxylic acid
CID 14987360
2-[4-[(5-butyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzonitrile
CID 22627059
2-[5-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrrol-3-yl]propanoic acid
CID 86746857
5-butyl-N-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxamide
CID 19799528
2-[4-[[6-butyl-3-(hydroxymethyl)-2-oxo-1-pyridinyl]methyl]phenyl]benzonitrile
CID 19012411
N,5-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxamide
CID 19799553
6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-N,N-dimethyl-2-oxopyridine-3-carboxamide
CID 19012366
3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxophthalazine-1-carboxylic acid
CID 18284899
2-[4-[(6-butyl-2-oxo-3-piperidin-1-yl-1-pyridinyl)methyl]phenyl]benzonitrile
CID 19012386
5-butyl-N-(2-methoxyethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxamide
CID 19799521
N-[[6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-2-oxo-3-pyridinyl]methyl]butanamide
CID 19012299

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 5-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrazole-3-carboxylic acid (CID 19799551) is 5-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 5-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrazole-3-carboxylic acid is CCCCc1cc(C(=O)O)nn1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 5-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrazole-3-carboxylic acid?
The InChIKey is ADJWFKAMWGNWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-2-3-7-19-13-21(22(26)27)24-25(19)15-16-9-11-17(12-10-16)20-8-5-4-6-18(20)14-23/h4-6,8-13H,2-3,7,15H2,1H3,(H,26,27).
What are the key properties of 5-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrazole-3-carboxylic acid?
5-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrazole-3-carboxylic acid has a molecular weight of 359.43 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19799551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).