ethyl 4-[(3-chlorophenyl)carbamoyl]-2-methyl-3-oxo-1H-pyrazole-5-carboxylate

C14H14ClN3O4 — CID 12848010

IUPACethyl 4-[(3-chlorophenyl)carbamoyl]-2-methyl-3-oxo-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]n(C)c(=O)c1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C14H14ClN3O4/c1-3-22-14(21)11-10(13(20)18(2)17-11)12(19)16-9-6-4-5-8(15)7-9/h4-7,17H,3H2,1-2H3,(H,16,19)
InChIKeyJHFOQVCXAGTKFG-UHFFFAOYSA-N
MW323.74 g/mol
LogP1.80
Rot. Bonds4

About ethyl 4-[(3-chlorophenyl)carbamoyl]-2-methyl-3-oxo-1H-pyrazole-5-carboxylate

ethyl 4-[(3-chlorophenyl)carbamoyl]-2-methyl-3-oxo-1H-pyrazole-5-carboxylate (PubChem CID 12848010) has the molecular formula C14H14ClN3O4 and a molecular weight of 323.74 g/mol. Its IUPAC name is ethyl 4-[(3-chlorophenyl)carbamoyl]-2-methyl-3-oxo-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-chlorophenyl)carbamoyl]-2-methyl-3-oxo-1H-pyrazole-5-carboxylate
PubChem CID12848010
Molecular FormulaC14H14ClN3O4
Molecular Weight323.74 g/mol
Exact Mass323.07
IUPAC Nameethyl 4-[(3-chlorophenyl)carbamoyl]-2-methyl-3-oxo-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]n(C)c(=O)c1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C14H14ClN3O4/c1-3-22-14(21)11-10(13(20)18(2)17-11)12(19)16-9-6-4-5-8(15)7-9/h4-7,17H,3H2,1-2H3,(H,16,19)
InChIKeyJHFOQVCXAGTKFG-UHFFFAOYSA-N
XLogP1.80
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(3-chlorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 4168784
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ethyl 3-(3-chloroanilino)-1H-pyrrole-2-carboxylate
CID 67068489
ethyl 4-[(3-chlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697628
ethyl 2-[(2-chloroacetyl)amino]-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 3116107
ethyl 3-(3-chloroanilino)benzoate
CID 82535753
ethyl 2-[(3-chlorophenyl)carbamoylamino]benzoate
CID 707725
ethyl 2-(butanoylamino)-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061989
ethyl N-[(3-chlorophenyl)carbamoylamino]carbamate
CID 5227471
N-(3-chlorophenyl)-2-ethoxy-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxamide
CID 91904502
N-(3-chlorophenyl)-4-methyl-2-oxo-1H-quinoline-3-carboxamide
CID 24948900
ethyl 3-[(2,4-dichlorobenzoyl)amino]benzoate
CID 769408

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-chlorophenyl)carbamoyl]-2-methyl-3-oxo-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-[(3-chlorophenyl)carbamoyl]-2-methyl-3-oxo-1H-pyrazole-5-carboxylate (CID 12848010) is ethyl 4-[(3-chlorophenyl)carbamoyl]-2-methyl-3-oxo-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[(3-chlorophenyl)carbamoyl]-2-methyl-3-oxo-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-[(3-chlorophenyl)carbamoyl]-2-methyl-3-oxo-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]n(C)c(=O)c1C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of ethyl 4-[(3-chlorophenyl)carbamoyl]-2-methyl-3-oxo-1H-pyrazole-5-carboxylate?
The InChIKey is JHFOQVCXAGTKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O4/c1-3-22-14(21)11-10(13(20)18(2)17-11)12(19)16-9-6-4-5-8(15)7-9/h4-7,17H,3H2,1-2H3,(H,16,19).
What are the key properties of ethyl 4-[(3-chlorophenyl)carbamoyl]-2-methyl-3-oxo-1H-pyrazole-5-carboxylate?
ethyl 4-[(3-chlorophenyl)carbamoyl]-2-methyl-3-oxo-1H-pyrazole-5-carboxylate has a molecular weight of 323.74 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-chlorophenyl)carbamoyl]-2-methyl-3-oxo-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 12848010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).