2-[1-(2-cyano-6-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid

C15H15N3O2 — CID 107111691

IUPAC2-[1-(2-cyano-6-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1cccc(C#N)c1-n1nc(C)c(CC(=O)O)c1C
InChIInChI=1S/C15H15N3O2/c1-9-5-4-6-12(8-16)15(9)18-11(3)13(7-14(19)20)10(2)17-18/h4-6H,7H2,1-3H3,(H,19,20)
InChIKeyYBALRZKYIOQEFK-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.30
Rot. Bonds3

About 2-[1-(2-cyano-6-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-(2-cyano-6-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 107111691) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-[1-(2-cyano-6-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-cyano-6-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID107111691
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name2-[1-(2-cyano-6-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1cccc(C#N)c1-n1nc(C)c(CC(=O)O)c1C
InChIInChI=1S/C15H15N3O2/c1-9-5-4-6-12(8-16)15(9)18-11(3)13(7-14(19)20)10(2)17-18/h4-6H,7H2,1-3H3,(H,19,20)
InChIKeyYBALRZKYIOQEFK-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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Related Compounds

2-[1-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 82132502
2-[1-(4-cyano-3-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 81276261
2-[1-(3-bromo-2-cyanophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 114887643
2-[1-(3-chloro-2-cyanophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 62496041
3-[1-(2,3-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 82093389
2-[3,5-dimethyl-1-(2-methylpyrimidin-4-yl)pyrazol-4-yl]acetic acid
CID 55113103
2-(1-cinnolin-4-yl-3,5-dimethylpyrazol-4-yl)acetic acid
CID 63586232
1-(2-cyano-6-methylphenyl)-4-nitropyrazole-3-carboxylic acid
CID 107347122
3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 43542930
[(1R)-1-cyanoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629754
2-[5-bromo-1-(2,4-dimethylphenyl)-3-methylpyrazol-4-yl]acetic acid
CID 116817945
2-(3,5-dimethyl-1-quinazolin-2-ylpyrazol-4-yl)acetic acid
CID 114789669

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-cyano-6-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(2-cyano-6-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid (CID 107111691) is 2-[1-(2-cyano-6-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-cyano-6-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2-cyano-6-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1cccc(C#N)c1-n1nc(C)c(CC(=O)O)c1C.
What is the InChIKey of 2-[1-(2-cyano-6-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is YBALRZKYIOQEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-9-5-4-6-12(8-16)15(9)18-11(3)13(7-14(19)20)10(2)17-18/h4-6H,7H2,1-3H3,(H,19,20).
What are the key properties of 2-[1-(2-cyano-6-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-(2-cyano-6-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-(2-cyano-6-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 107111691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).