1-[2-[(1-amino-2-chloroethylidene)amino]phenyl]pyrazole-3-carboxylic acid

C12H11ClN4O2 — CID 169368736

IUPAC1-[2-[(1-amino-2-chloroethylidene)amino]phenyl]pyrazole-3-carboxylic acid
SMILESN/C(CCl)=N/c1ccccc1-n1ccc(C(=O)O)n1
InChIInChI=1S/C12H11ClN4O2/c13-7-11(14)15-8-3-1-2-4-10(8)17-6-5-9(16-17)12(18)19/h1-6H,7H2,(H2,14,15)(H,18,19)
InChIKeyIONAHKFUBMGBNP-UHFFFAOYSA-N
MW278.70 g/mol
LogP1.80
Rot. Bonds4

About 1-[2-[(1-amino-2-chloroethylidene)amino]phenyl]pyrazole-3-carboxylic acid

1-[2-[(1-amino-2-chloroethylidene)amino]phenyl]pyrazole-3-carboxylic acid (PubChem CID 169368736) has the molecular formula C12H11ClN4O2 and a molecular weight of 278.70 g/mol. Its IUPAC name is 1-[2-[(1-amino-2-chloroethylidene)amino]phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(1-amino-2-chloroethylidene)amino]phenyl]pyrazole-3-carboxylic acid
PubChem CID169368736
Molecular FormulaC12H11ClN4O2
Molecular Weight278.70 g/mol
Exact Mass278.06
IUPAC Name1-[2-[(1-amino-2-chloroethylidene)amino]phenyl]pyrazole-3-carboxylic acid
SMILESN/C(CCl)=N/c1ccccc1-n1ccc(C(=O)O)n1
InChIInChI=1S/C12H11ClN4O2/c13-7-11(14)15-8-3-1-2-4-10(8)17-6-5-9(16-17)12(18)19/h1-6H,7H2,(H2,14,15)(H,18,19)
InChIKeyIONAHKFUBMGBNP-UHFFFAOYSA-N
XLogP1.80
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethane;1-phenylpyrazole-3-carboxylic acid
CID 177006873
1-(2,4,5-trichlorophenyl)pyrazole-3-carboxylic acid
CID 43363604
1-(2-aminophenyl)pyrazole-3-carboxamide
CID 43475524
1-[2-(aminomethyl)phenyl]pyrazole-3-carboxamide
CID 64782828
1-[2-(hexanoylamino)phenyl]pyrazole-3-carboxylic acid
CID 119206620
1-[2-(butanoylamino)phenyl]pyrazole-3-carboxylic acid
CID 167950435
1-(5-chloro-2-methylphenyl)pyrazole-3-carboxylic acid
CID 28973980
1-(4-amino-2-chlorophenyl)pyrazole-3-carboxylic acid
CID 125461571
2-[(1-amino-2-chloroethylidene)amino]-4-(1,2,4-triazol-4-yl)benzoic acid
CID 169365884
1-(2-fluorophenyl)-N-(2-hydroxyethyl)pyrazole-3-carboxamide
CID 78869937
1-[2-[3-(2,2-dimethylpropanoylamino)propanoylamino]phenyl]pyrazole-3-carboxylic acid
CID 119206710
1-[2-[(2-butoxyacetyl)amino]phenyl]pyrazole-3-carboxylic acid
CID 119206655

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-amino-2-chloroethylidene)amino]phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[2-[(1-amino-2-chloroethylidene)amino]phenyl]pyrazole-3-carboxylic acid (CID 169368736) is 1-[2-[(1-amino-2-chloroethylidene)amino]phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(1-amino-2-chloroethylidene)amino]phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[2-[(1-amino-2-chloroethylidene)amino]phenyl]pyrazole-3-carboxylic acid is N/C(CCl)=N/c1ccccc1-n1ccc(C(=O)O)n1.
What is the InChIKey of 1-[2-[(1-amino-2-chloroethylidene)amino]phenyl]pyrazole-3-carboxylic acid?
The InChIKey is IONAHKFUBMGBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O2/c13-7-11(14)15-8-3-1-2-4-10(8)17-6-5-9(16-17)12(18)19/h1-6H,7H2,(H2,14,15)(H,18,19).
What are the key properties of 1-[2-[(1-amino-2-chloroethylidene)amino]phenyl]pyrazole-3-carboxylic acid?
1-[2-[(1-amino-2-chloroethylidene)amino]phenyl]pyrazole-3-carboxylic acid has a molecular weight of 278.70 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-amino-2-chloroethylidene)amino]phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 169368736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).