ethyl 1-(4-amino-5-chloro-2-methylphenyl)pyrazole-4-carboxylate

C13H14ClN3O2 — CID 115555196

IUPACethyl 1-(4-amino-5-chloro-2-methylphenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(Cl)c(N)cc2C)c1
InChIInChI=1S/C13H14ClN3O2/c1-3-19-13(18)9-6-16-17(7-9)12-5-10(14)11(15)4-8(12)2/h4-7H,3,15H2,1-2H3
InChIKeyNPRAAMDJBHYWCE-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.59
Rot. Bonds3

About ethyl 1-(4-amino-5-chloro-2-methylphenyl)pyrazole-4-carboxylate

ethyl 1-(4-amino-5-chloro-2-methylphenyl)pyrazole-4-carboxylate (PubChem CID 115555196) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is ethyl 1-(4-amino-5-chloro-2-methylphenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-amino-5-chloro-2-methylphenyl)pyrazole-4-carboxylate
PubChem CID115555196
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Nameethyl 1-(4-amino-5-chloro-2-methylphenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(Cl)c(N)cc2C)c1
InChIInChI=1S/C13H14ClN3O2/c1-3-19-13(18)9-6-16-17(7-9)12-5-10(14)11(15)4-8(12)2/h4-7H,3,15H2,1-2H3
InChIKeyNPRAAMDJBHYWCE-UHFFFAOYSA-N
XLogP2.59
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(2-amino-4-methylphenyl)pyrazole-4-carboxylate
CID 81498302
ethyl 1-(2-amino-5-bromophenyl)pyrazole-4-carboxylate
CID 81498620
ethyl 1-(2-amino-4-methoxycarbonylphenyl)pyrazole-4-carboxylate
CID 81494413
ethyl 1-(2-amino-4-bromo-5-fluorophenyl)pyrazole-4-carboxylate
CID 81497470
ethyl 1-(4-amino-6-chloro-2-pyridinyl)pyrazole-4-carboxylate
CID 114070657
ethyl 1-(2-acetylphenyl)pyrazole-4-carboxylate
CID 81499002
ethyl 1-(2-carbamothioyl-4-chlorophenyl)pyrazole-4-carboxylate
CID 81499001
ethyl 1-(6-amino-5-chloropyrimidin-4-yl)pyrazole-4-carboxylate
CID 114049975
ethyl 3-amino-4-(4-methylpyrazol-1-yl)benzoate
CID 61311701
ethyl 1-(2-cyano-5-methylphenyl)pyrazole-4-carboxylate
CID 81498402
ethyl 1-(5-amino-2-oxo-1,3-dihydroindol-6-yl)pyrazole-4-carboxylate
CID 81495238
ethyl 1-[4-fluoro-2-(1-hydroxyethyl)-5-methylphenyl]pyrazole-4-carboxylate
CID 81494829

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-amino-5-chloro-2-methylphenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-amino-5-chloro-2-methylphenyl)pyrazole-4-carboxylate (CID 115555196) is ethyl 1-(4-amino-5-chloro-2-methylphenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-amino-5-chloro-2-methylphenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-amino-5-chloro-2-methylphenyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(Cl)c(N)cc2C)c1.
What is the InChIKey of ethyl 1-(4-amino-5-chloro-2-methylphenyl)pyrazole-4-carboxylate?
The InChIKey is NPRAAMDJBHYWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-3-19-13(18)9-6-16-17(7-9)12-5-10(14)11(15)4-8(12)2/h4-7H,3,15H2,1-2H3.
What are the key properties of ethyl 1-(4-amino-5-chloro-2-methylphenyl)pyrazole-4-carboxylate?
ethyl 1-(4-amino-5-chloro-2-methylphenyl)pyrazole-4-carboxylate has a molecular weight of 279.73 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-amino-5-chloro-2-methylphenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 115555196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).