1-(2,4,5-trichlorophenyl)pyrazole-3-carboxylic acid

C10H5Cl3N2O2 — CID 43363604

IUPAC1-(2,4,5-trichlorophenyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2cc(Cl)c(Cl)cc2Cl)n1
InChIInChI=1S/C10H5Cl3N2O2/c11-5-3-7(13)9(4-6(5)12)15-2-1-8(14-15)10(16)17/h1-4H,(H,16,17)
InChIKeyJBJVVCGHJDKIIQ-UHFFFAOYSA-N
MW291.52 g/mol
LogP3.53
Rot. Bonds2

About 1-(2,4,5-trichlorophenyl)pyrazole-3-carboxylic acid

1-(2,4,5-trichlorophenyl)pyrazole-3-carboxylic acid (PubChem CID 43363604) has the molecular formula C10H5Cl3N2O2 and a molecular weight of 291.52 g/mol. Its IUPAC name is 1-(2,4,5-trichlorophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,4,5-trichlorophenyl)pyrazole-3-carboxylic acid
PubChem CID43363604
Molecular FormulaC10H5Cl3N2O2
Molecular Weight291.52 g/mol
Exact Mass289.94
IUPAC Name1-(2,4,5-trichlorophenyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2cc(Cl)c(Cl)cc2Cl)n1
InChIInChI=1S/C10H5Cl3N2O2/c11-5-3-7(13)9(4-6(5)12)15-2-1-8(14-15)10(16)17/h1-4H,(H,16,17)
InChIKeyJBJVVCGHJDKIIQ-UHFFFAOYSA-N
XLogP3.53
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.52
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-(2,4,5-trichlorophenyl)pyrazole-3-carboxylic 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

1-(4-amino-2-chlorophenyl)pyrazole-3-carboxylic acid
CID 125461571
1-(5-chloro-2-methylphenyl)pyrazole-3-carboxylic acid
CID 28973980
1-(5-chloro-3-pyridinyl)pyrazole-3-carboxylic acid
CID 164644778
1-(2,5-difluorophenyl)pyrazole-3-carboxylic acid
CID 43363474
1-(4-fluoro-2-methylphenyl)pyrazole-3-carboxylic acid
CID 28974076
1-(3-chloro-4-nitrophenyl)pyrazole-3-carboxylic acid
CID 82864853
1-(3-iodophenyl)pyrazole-3-carboxylic acid
CID 28977651
1-(2-fluoro-4-isocyanatophenyl)pyrazole-3-carboxylic acid
CID 169355086
1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
CID 55181812
ethane;1-phenylpyrazole-3-carboxylic acid
CID 177006873
1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid
CID 62812162
1-(2-cyano-4-methylphenyl)pyrazole-3-carboxylic acid
CID 107931930

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,5-trichlorophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(2,4,5-trichlorophenyl)pyrazole-3-carboxylic acid (CID 43363604) is 1-(2,4,5-trichlorophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2,4,5-trichlorophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2,4,5-trichlorophenyl)pyrazole-3-carboxylic acid is O=C(O)c1ccn(-c2cc(Cl)c(Cl)cc2Cl)n1.
What is the InChIKey of 1-(2,4,5-trichlorophenyl)pyrazole-3-carboxylic acid?
The InChIKey is JBJVVCGHJDKIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl3N2O2/c11-5-3-7(13)9(4-6(5)12)15-2-1-8(14-15)10(16)17/h1-4H,(H,16,17).
What are the key properties of 1-(2,4,5-trichlorophenyl)pyrazole-3-carboxylic acid?
1-(2,4,5-trichlorophenyl)pyrazole-3-carboxylic acid has a molecular weight of 291.52 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,5-trichlorophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 43363604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).