3-(4-cyano-5-oxo-1,2-dihydropyrazol-3-yl)-4-methylbenzoic acid

C12H9N3O3 — CID 123217046

IUPAC3-(4-cyano-5-oxo-1,2-dihydropyrazol-3-yl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1[nH][nH]c(=O)c1C#N
InChIInChI=1S/C12H9N3O3/c1-6-2-3-7(12(17)18)4-8(6)10-9(5-13)11(16)15-14-10/h2-4H,1H3,(H,17,18)(H2,14,15,16)
InChIKeyYQQXCHHWFXNCIB-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.25
Rot. Bonds2

About 3-(4-cyano-5-oxo-1,2-dihydropyrazol-3-yl)-4-methylbenzoic acid

3-(4-cyano-5-oxo-1,2-dihydropyrazol-3-yl)-4-methylbenzoic acid (PubChem CID 123217046) has the molecular formula C12H9N3O3 and a molecular weight of 243.22 g/mol. Its IUPAC name is 3-(4-cyano-5-oxo-1,2-dihydropyrazol-3-yl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(4-cyano-5-oxo-1,2-dihydropyrazol-3-yl)-4-methylbenzoic acid
PubChem CID123217046
Molecular FormulaC12H9N3O3
Molecular Weight243.22 g/mol
Exact Mass243.06
IUPAC Name3-(4-cyano-5-oxo-1,2-dihydropyrazol-3-yl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1[nH][nH]c(=O)c1C#N
InChIInChI=1S/C12H9N3O3/c1-6-2-3-7(12(17)18)4-8(6)10-9(5-13)11(16)15-14-10/h2-4H,1H3,(H,17,18)(H2,14,15,16)
InChIKeyYQQXCHHWFXNCIB-UHFFFAOYSA-N
XLogP1.25
TPSA109.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-5-oxo-1,2-dihydropyrazol-3-yl)-4-methylbenzoic acid?
The IUPAC name of 3-(4-cyano-5-oxo-1,2-dihydropyrazol-3-yl)-4-methylbenzoic acid (CID 123217046) is 3-(4-cyano-5-oxo-1,2-dihydropyrazol-3-yl)-4-methylbenzoic acid.
What is the SMILES notation for 3-(4-cyano-5-oxo-1,2-dihydropyrazol-3-yl)-4-methylbenzoic acid?
The canonical SMILES for 3-(4-cyano-5-oxo-1,2-dihydropyrazol-3-yl)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1-c1[nH][nH]c(=O)c1C#N.
What is the InChIKey of 3-(4-cyano-5-oxo-1,2-dihydropyrazol-3-yl)-4-methylbenzoic acid?
The InChIKey is YQQXCHHWFXNCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3/c1-6-2-3-7(12(17)18)4-8(6)10-9(5-13)11(16)15-14-10/h2-4H,1H3,(H,17,18)(H2,14,15,16).
What are the key properties of 3-(4-cyano-5-oxo-1,2-dihydropyrazol-3-yl)-4-methylbenzoic acid?
3-(4-cyano-5-oxo-1,2-dihydropyrazol-3-yl)-4-methylbenzoic acid has a molecular weight of 243.22 g/mol, XLogP of 1.25, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-5-oxo-1,2-dihydropyrazol-3-yl)-4-methylbenzoic acid is sourced from PubChem (CID 123217046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).