2-[1-(4-cyano-3-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid

C15H15N3O2 — CID 81276261

IUPAC2-[1-(4-cyano-3-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1cc(-n2nc(C)c(CC(=O)O)c2C)ccc1C#N
InChIInChI=1S/C15H15N3O2/c1-9-6-13(5-4-12(9)8-16)18-11(3)14(7-15(19)20)10(2)17-18/h4-6H,7H2,1-3H3,(H,19,20)
InChIKeyBJDHIHYCMGSSQX-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.30
Rot. Bonds3

About 2-[1-(4-cyano-3-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-(4-cyano-3-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 81276261) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-[1-(4-cyano-3-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-cyano-3-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID81276261
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name2-[1-(4-cyano-3-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1cc(-n2nc(C)c(CC(=O)O)c2C)ccc1C#N
InChIInChI=1S/C15H15N3O2/c1-9-6-13(5-4-12(9)8-16)18-11(3)14(7-15(19)20)10(2)17-18/h4-6H,7H2,1-3H3,(H,19,20)
InChIKeyBJDHIHYCMGSSQX-UHFFFAOYSA-N
XLogP2.30
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-cyano-3-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(4-cyano-3-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid (CID 81276261) is 2-[1-(4-cyano-3-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-cyano-3-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(4-cyano-3-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1cc(-n2nc(C)c(CC(=O)O)c2C)ccc1C#N.
What is the InChIKey of 2-[1-(4-cyano-3-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is BJDHIHYCMGSSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-9-6-13(5-4-12(9)8-16)18-11(3)14(7-15(19)20)10(2)17-18/h4-6H,7H2,1-3H3,(H,19,20).
What are the key properties of 2-[1-(4-cyano-3-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-(4-cyano-3-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 269.30 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-cyano-3-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 81276261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).