ethyl 3-[(4-chlorobenzoyl)amino]-4-cyclopropyl-1H-pyrazole-5-carboxylate

C16H16ClN3O3 — CID 138012627

IUPACethyl 3-[(4-chlorobenzoyl)amino]-4-cyclopropyl-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nc(NC(=O)c2ccc(Cl)cc2)c1C1CC1
InChIInChI=1S/C16H16ClN3O3/c1-2-23-16(22)13-12(9-3-4-9)14(20-19-13)18-15(21)10-5-7-11(17)8-6-10/h5-9H,2-4H2,1H3,(H2,18,19,20,21)
InChIKeyJAQADUOUOQSDBQ-UHFFFAOYSA-N
MW333.78 g/mol
LogP3.37
Rot. Bonds5

About ethyl 3-[(4-chlorobenzoyl)amino]-4-cyclopropyl-1H-pyrazole-5-carboxylate

ethyl 3-[(4-chlorobenzoyl)amino]-4-cyclopropyl-1H-pyrazole-5-carboxylate (PubChem CID 138012627) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is ethyl 3-[(4-chlorobenzoyl)amino]-4-cyclopropyl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-chlorobenzoyl)amino]-4-cyclopropyl-1H-pyrazole-5-carboxylate
PubChem CID138012627
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Nameethyl 3-[(4-chlorobenzoyl)amino]-4-cyclopropyl-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nc(NC(=O)c2ccc(Cl)cc2)c1C1CC1
InChIInChI=1S/C16H16ClN3O3/c1-2-23-16(22)13-12(9-3-4-9)14(20-19-13)18-15(21)10-5-7-11(17)8-6-10/h5-9H,2-4H2,1H3,(H2,18,19,20,21)
InChIKeyJAQADUOUOQSDBQ-UHFFFAOYSA-N
XLogP3.37
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(4-chlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylate
CID 82877565
ethyl 3-amino-4-cyclobutyl-1H-pyrazole-5-carboxylate
CID 105462820
4-chloro-N-(1H-indazol-3-yl)benzamide
CID 12913046
ethyl 2-[(4-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 587143
ethyl 5-[(4-chlorobenzoyl)amino]-2-ethyl-3-(2-methylpropyl)imidazole-4-carboxylate
CID 23634020
ethyl 3-acetamido-4-bromo-1H-pyrazole-5-carboxylate
CID 146095681
ethyl (7R)-2-[(4-chlorobenzoyl)amino]-7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1115383
ethyl 4-[4-(3,5-dichlorophenyl)cyclohexyl]oxy-1H-triazole-5-carboxylate
CID 155422828
N-(4-cyclopropyl-1-ethyl-5-methylpyrazol-3-yl)-3,4-difluorobenzamide
CID 169169704
ethyl (1R)-2-[(4-chlorobenzoyl)hydrazinylidene]cyclopentane-1-carboxylate
CID 129439843
ethyl 6-[4-[(4-chlorobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42660960
ethyl 3-[(4-bromobenzoyl)amino]-5-phenyl-1H-pyrazole-4-carboxylate
CID 66557736

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-chlorobenzoyl)amino]-4-cyclopropyl-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[(4-chlorobenzoyl)amino]-4-cyclopropyl-1H-pyrazole-5-carboxylate (CID 138012627) is ethyl 3-[(4-chlorobenzoyl)amino]-4-cyclopropyl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(4-chlorobenzoyl)amino]-4-cyclopropyl-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(4-chlorobenzoyl)amino]-4-cyclopropyl-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]nc(NC(=O)c2ccc(Cl)cc2)c1C1CC1.
What is the InChIKey of ethyl 3-[(4-chlorobenzoyl)amino]-4-cyclopropyl-1H-pyrazole-5-carboxylate?
The InChIKey is JAQADUOUOQSDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c1-2-23-16(22)13-12(9-3-4-9)14(20-19-13)18-15(21)10-5-7-11(17)8-6-10/h5-9H,2-4H2,1H3,(H2,18,19,20,21).
What are the key properties of ethyl 3-[(4-chlorobenzoyl)amino]-4-cyclopropyl-1H-pyrazole-5-carboxylate?
ethyl 3-[(4-chlorobenzoyl)amino]-4-cyclopropyl-1H-pyrazole-5-carboxylate has a molecular weight of 333.78 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-chlorobenzoyl)amino]-4-cyclopropyl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 138012627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).