2-[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid

C13H11N3O3 — CID 125451672

IUPAC2-[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid
SMILESCc1[nH]n(-c2cccc(C#N)c2)c(=O)c1CC(=O)O
InChIInChI=1S/C13H11N3O3/c1-8-11(6-12(17)18)13(19)16(15-8)10-4-2-3-9(5-10)7-14/h2-5,15H,6H2,1H3,(H,17,18)
InChIKeyCSZNSMADNHWJPY-UHFFFAOYSA-N
MW257.25 g/mol
LogP0.97
Rot. Bonds3

About 2-[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid

2-[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid (PubChem CID 125451672) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid
PubChem CID125451672
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name2-[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid
SMILESCc1[nH]n(-c2cccc(C#N)c2)c(=O)c1CC(=O)O
InChIInChI=1S/C13H11N3O3/c1-8-11(6-12(17)18)13(19)16(15-8)10-4-2-3-9(5-10)7-14/h2-5,15H,6H2,1H3,(H,17,18)
InChIKeyCSZNSMADNHWJPY-UHFFFAOYSA-N
XLogP0.97
TPSA98.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetate
CID 125451255
3-(5-methyl-3-oxo-4-propan-2-yl-1H-pyrazol-2-yl)benzonitrile
CID 66022110
3-(5-methyl-3-sulfanylidene-1H-pyrazol-2-yl)benzonitrile
CID 62410028
3-(3-ethyl-5-oxo-1H-1,2,4-triazol-2-yl)benzonitrile
CID 115371924
2-[3-(3-cyanophenyl)triazol-4-yl]acetic acid
CID 43671541
5-methyl-2-(3-methylphenyl)-4-(2-methylpropyl)-1H-pyrazol-3-one
CID 16584464
3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 43542930
2-[5-chloro-3-(3-cyanophenyl)triazol-4-yl]acetic acid
CID 82362259
3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid
CID 65296368
3-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile
CID 71417733
2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid
CID 10846907
3-(5-methyl-2-oxo-1H-imidazol-3-yl)benzonitrile
CID 81445342

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid (CID 125451672) is 2-[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid is Cc1[nH]n(-c2cccc(C#N)c2)c(=O)c1CC(=O)O.
What is the InChIKey of 2-[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid?
The InChIKey is CSZNSMADNHWJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3/c1-8-11(6-12(17)18)13(19)16(15-8)10-4-2-3-9(5-10)7-14/h2-5,15H,6H2,1H3,(H,17,18).
What are the key properties of 2-[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid?
2-[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid has a molecular weight of 257.25 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid is sourced from PubChem (CID 125451672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).