[2-(3-chloroanilino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate

C13H12ClN3O3 — CID 4539880

IUPAC[2-(3-chloroanilino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate
SMILESCn1ccc(C(=O)OCC(=O)Nc2cccc(Cl)c2)n1
InChIInChI=1S/C13H12ClN3O3/c1-17-6-5-11(16-17)13(19)20-8-12(18)15-10-4-2-3-9(14)7-10/h2-7H,8H2,1H3,(H,15,18)
InChIKeyWHKUTGFHQNLTHB-UHFFFAOYSA-N
MW293.71 g/mol
LogP1.87
Rot. Bonds4

About [2-(3-chloroanilino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate

[2-(3-chloroanilino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate (PubChem CID 4539880) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is [2-(3-chloroanilino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-(3-chloroanilino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate
PubChem CID4539880
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Name[2-(3-chloroanilino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate
SMILESCn1ccc(C(=O)OCC(=O)Nc2cccc(Cl)c2)n1
InChIInChI=1S/C13H12ClN3O3/c1-17-6-5-11(16-17)13(19)20-8-12(18)15-10-4-2-3-9(14)7-10/h2-7H,8H2,1H3,(H,15,18)
InChIKeyWHKUTGFHQNLTHB-UHFFFAOYSA-N
XLogP1.87
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(2-chlorobenzyl)-1H-pyrazole-3-carboxylate
CID 5295704
1-Methyl-1H-pyrazole-3-carboxylic acid phenylcarbamoylmethyl ester
CID 3890361
2-Methyl-2H-pyrazole-3-carboxylic acid (3-chloro-phenylcarbamoyl)-methyl ester
CID 4432695
4-Chloro-1-methyl-1H-pyrazole-3-carboxylic acid (4-sulfamoyl-phenylcarbamoyl)-methyl ester
CID 5153388
4-Chloro-1-methyl-1H-pyrazole-3-carboxylic acid p-tolylcarbamoyl-methyl ester
CID 3277498
4-Chloro-1-methyl-1H-pyrazole-3-carboxylic acid (3-chloro-phenylcarbamoyl)-methyl ester
CID 3369461
1-Methyl-1H-pyrazole-3-carboxylic acid (2-chloro-phenylcarbamoyl)-methyl ester
CID 4307554
2-Methyl-2H-pyrazole-3-carboxylic acid phenylcarbamoylmethyl ester
CID 4536747
2-Methyl-2H-pyrazole-3-carboxylic acid (2-chloro-phenylcarbamoyl)-methyl ester
CID 5184577
2-Methyl-2H-pyrazole-3-carboxylic acid p-tolylcarbamoyl-methyl ester
CID 646602
1-Methyl-1H-pyrazole-3-carboxylic acid p-tolylcarbamoyl-methyl ester
CID 653594
Methyl 1-(4-chlorobenzoyl)pyrazole-3-carboxylate
CID 660583

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate?
The IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate (CID 4539880) is [2-(3-chloroanilino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate.
What is the SMILES notation for [2-(3-chloroanilino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate?
The canonical SMILES for [2-(3-chloroanilino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate is Cn1ccc(C(=O)OCC(=O)Nc2cccc(Cl)c2)n1.
What is the InChIKey of [2-(3-chloroanilino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate?
The InChIKey is WHKUTGFHQNLTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c1-17-6-5-11(16-17)13(19)20-8-12(18)15-10-4-2-3-9(14)7-10/h2-7H,8H2,1H3,(H,15,18).
What are the key properties of [2-(3-chloroanilino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate?
[2-(3-chloroanilino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate has a molecular weight of 293.71 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloroanilino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 4539880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).