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

C14H12BrN3O2 — CID 114887643

IUPAC2-[1-(3-bromo-2-cyanophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(-c2cccc(Br)c2C#N)c(C)c1CC(=O)O
InChIInChI=1S/C14H12BrN3O2/c1-8-10(6-14(19)20)9(2)18(17-8)13-5-3-4-12(15)11(13)7-16/h3-5H,6H2,1-2H3,(H,19,20)
InChIKeySSVRGQWSDFVJNY-UHFFFAOYSA-N
MW334.17 g/mol
LogP2.75
Rot. Bonds3

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

2-[1-(3-bromo-2-cyanophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 114887643) has the molecular formula C14H12BrN3O2 and a molecular weight of 334.17 g/mol. Its IUPAC name is 2-[1-(3-bromo-2-cyanophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-bromo-2-cyanophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID114887643
Molecular FormulaC14H12BrN3O2
Molecular Weight334.17 g/mol
Exact Mass333.01
IUPAC Name2-[1-(3-bromo-2-cyanophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(-c2cccc(Br)c2C#N)c(C)c1CC(=O)O
InChIInChI=1S/C14H12BrN3O2/c1-8-10(6-14(19)20)9(2)18(17-8)13-5-3-4-12(15)11(13)7-16/h3-5H,6H2,1-2H3,(H,19,20)
InChIKeySSVRGQWSDFVJNY-UHFFFAOYSA-N
XLogP2.75
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-(3-bromo-2-cyanophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(3-chloro-2-cyanophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 62496041
2-[1-(2-cyano-6-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 107111691
2-[1-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 82132502
methyl 2-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 61381058
2-[1-(5-bromopyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 63871923
2-[1-(4-cyano-3-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 81276261
2-(1-cinnolin-4-yl-3,5-dimethylpyrazol-4-yl)acetic acid
CID 63586232
2-(2-bromo-6-methylphenyl)acetic acid
CID 84736031
1-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 61271337
3-[1-(2-ethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 82093393
3-[1-(2,3-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 82093389
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-(3-bromo-2-cyanophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(3-bromo-2-cyanophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid (CID 114887643) is 2-[1-(3-bromo-2-cyanophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-bromo-2-cyanophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(3-bromo-2-cyanophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(-c2cccc(Br)c2C#N)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-(3-bromo-2-cyanophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is SSVRGQWSDFVJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O2/c1-8-10(6-14(19)20)9(2)18(17-8)13-5-3-4-12(15)11(13)7-16/h3-5H,6H2,1-2H3,(H,19,20).
What are the key properties of 2-[1-(3-bromo-2-cyanophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-(3-bromo-2-cyanophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 334.17 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromo-2-cyanophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 114887643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).