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

C15H15N3O2 — CID 43542930

IUPAC3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
SMILESCc1nn(-c2cccc(C#N)c2)c(C)c1CCC(=O)O
InChIInChI=1S/C15H15N3O2/c1-10-14(6-7-15(19)20)11(2)18(17-10)13-5-3-4-12(8-13)9-16/h3-5,8H,6-7H2,1-2H3,(H,19,20)
InChIKeyPCRDQXVMRGEGRT-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.38
Rot. Bonds4

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

3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid (PubChem CID 43542930) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
PubChem CID43542930
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
SMILESCc1nn(-c2cccc(C#N)c2)c(C)c1CCC(=O)O
InChIInChI=1S/C15H15N3O2/c1-10-14(6-7-15(19)20)11(2)18(17-10)13-5-3-4-12(8-13)9-16/h3-5,8H,6-7H2,1-2H3,(H,19,20)
InChIKeyPCRDQXVMRGEGRT-UHFFFAOYSA-N
XLogP2.38
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid
CID 783981
3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid
CID 65296368
3-[1-(3,5-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 43542554
3-[3,5-dimethyl-1-(4-phenylphenyl)pyrazol-4-yl]propanoic acid
CID 97036198
3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 16796125
3-[1-(2,3-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 82093389
3-[1-(2-ethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 82093393
2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid
CID 10846907
[2-(3-cyanoanilino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8628793
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propanoic acid
CID 23005590
2-[1-(4-cyano-3-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 81276261
3-[1-(3-cyanophenyl)triazol-4-yl]propanoic acid
CID 82369420

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid (CID 43542930) is 3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid is Cc1nn(-c2cccc(C#N)c2)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid?
The InChIKey is PCRDQXVMRGEGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-10-14(6-7-15(19)20)11(2)18(17-10)13-5-3-4-12(8-13)9-16/h3-5,8H,6-7H2,1-2H3,(H,19,20).
What are the key properties of 3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid?
3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid has a molecular weight of 269.30 g/mol, XLogP of 2.38, 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]propanoic acid is sourced from PubChem (CID 43542930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).