3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid

C16H17N3O2 — CID 65296368

IUPAC3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid
SMILESCc1nn(-c2cccc(C#N)c2)c(C)c1CC(C)C(=O)O
InChIInChI=1S/C16H17N3O2/c1-10(16(20)21)7-15-11(2)18-19(12(15)3)14-6-4-5-13(8-14)9-17/h4-6,8,10H,7H2,1-3H3,(H,20,21)
InChIKeyKVCXCOAZJORUIS-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.62
Rot. Bonds4

About 3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid

3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid (PubChem CID 65296368) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid
PubChem CID65296368
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid
SMILESCc1nn(-c2cccc(C#N)c2)c(C)c1CC(C)C(=O)O
InChIInChI=1S/C16H17N3O2/c1-10(16(20)21)7-15-11(2)18-19(12(15)3)14-6-4-5-13(8-14)9-17/h4-6,8,10H,7H2,1-3H3,(H,20,21)
InChIKeyKVCXCOAZJORUIS-UHFFFAOYSA-N
XLogP2.62
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 43542930
3-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid
CID 79131283
3-(3,5-dimethyl-1-pyrimidin-2-ylpyrazol-4-yl)-2-methylpropanoic acid
CID 65296262
2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid
CID 10846907
3-[3,5-dimethyl-1-(6-methylpyrimidin-4-yl)pyrazol-4-yl]-2-methylpropanoic acid
CID 65296053
[2-(3-cyanoanilino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8628793
[(1R)-1-cyanoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629754
3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid
CID 65295688
2-(3-cyanophenyl)-4,5-diethylpyrazole-3-carboxylic acid
CID 19361826
3-[3,5-dimethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-methylpropanoic acid
CID 82878908
(2R)-N-(4-cyanophenyl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanamide
CID 9436928
3-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzonitrile
CID 47824624

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid (CID 65296368) is 3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid is Cc1nn(-c2cccc(C#N)c2)c(C)c1CC(C)C(=O)O.
What is the InChIKey of 3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid?
The InChIKey is KVCXCOAZJORUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-10(16(20)21)7-15-11(2)18-19(12(15)3)14-6-4-5-13(8-14)9-17/h4-6,8,10H,7H2,1-3H3,(H,20,21).
What are the key properties of 3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid?
3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid has a molecular weight of 283.33 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid is sourced from PubChem (CID 65296368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).