3-(3-amino-4-chlorophenyl)-1H-pyrazole-5-carboxylic acid

C10H8ClN3O2 — CID 115111306

IUPAC3-(3-amino-4-chlorophenyl)-1H-pyrazole-5-carboxylic acid
SMILESNc1cc(-c2cc(C(=O)O)[nH]n2)ccc1Cl
InChIInChI=1S/C10H8ClN3O2/c11-6-2-1-5(3-7(6)12)8-4-9(10(15)16)14-13-8/h1-4H,12H2,(H,13,14)(H,15,16)
InChIKeyRNYDHZUUQQWXPS-UHFFFAOYSA-N
MW237.65 g/mol
LogP2.01
Rot. Bonds2

About 3-(3-amino-4-chlorophenyl)-1H-pyrazole-5-carboxylic acid

3-(3-amino-4-chlorophenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 115111306) has the molecular formula C10H8ClN3O2 and a molecular weight of 237.65 g/mol. Its IUPAC name is 3-(3-amino-4-chlorophenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-amino-4-chlorophenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID115111306
Molecular FormulaC10H8ClN3O2
Molecular Weight237.65 g/mol
Exact Mass237.03
IUPAC Name3-(3-amino-4-chlorophenyl)-1H-pyrazole-5-carboxylic acid
SMILESNc1cc(-c2cc(C(=O)O)[nH]n2)ccc1Cl
InChIInChI=1S/C10H8ClN3O2/c11-6-2-1-5(3-7(6)12)8-4-9(10(15)16)14-13-8/h1-4H,12H2,(H,13,14)(H,15,16)
InChIKeyRNYDHZUUQQWXPS-UHFFFAOYSA-N
XLogP2.01
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.65
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2H-benzotriazol-5-yl)-1H-pyrazole-5-carboxylic acid
CID 117329834
3-[4-(4-chlorophenoxy)phenyl]-1H-pyrazole-5-carboxylic acid
CID 131955014
3-(3-chloro-4-morpholin-4-ylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117492632
3-(3-chloro-4-pyrazol-1-ylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117466352
3-(3,6-dichloro-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117439401
3-(3-bromo-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 64592596
3-(3-hydroxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117310670
3-(1,3-dihydro-2-benzofuran-5-yl)-1H-pyrazole-5-carboxylic acid
CID 82390931
3-(2-chloro-4-hydroxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 137017195
3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid;ethane
CID 143798874
3-(2,3-dichlorophenyl)-1H-pyrazole-5-carboxylic acid
CID 83395870
3-(2-chloro-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 64592198

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-chlorophenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(3-amino-4-chlorophenyl)-1H-pyrazole-5-carboxylic acid (CID 115111306) is 3-(3-amino-4-chlorophenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-amino-4-chlorophenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(3-amino-4-chlorophenyl)-1H-pyrazole-5-carboxylic acid is Nc1cc(-c2cc(C(=O)O)[nH]n2)ccc1Cl.
What is the InChIKey of 3-(3-amino-4-chlorophenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is RNYDHZUUQQWXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O2/c11-6-2-1-5(3-7(6)12)8-4-9(10(15)16)14-13-8/h1-4H,12H2,(H,13,14)(H,15,16).
What are the key properties of 3-(3-amino-4-chlorophenyl)-1H-pyrazole-5-carboxylic acid?
3-(3-amino-4-chlorophenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 237.65 g/mol, XLogP of 2.01, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-chlorophenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 115111306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).