ethyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate

C20H15ClF2N4O4 — CID 69276830

IUPACethyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n(-c2ccc(C(N)=O)cc2)n1
InChIInChI=1S/C20H15ClF2N4O4/c1-2-31-20(30)16-9-17(25-19(29)12-7-14(22)15(23)8-13(12)21)27(26-16)11-5-3-10(4-6-11)18(24)28/h3-9H,2H2,1H3,(H2,24,28)(H,25,29)
InChIKeyJIZBJNFGWQQBOG-UHFFFAOYSA-N
MW448.81 g/mol
LogP3.33
Rot. Bonds6

About ethyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate

ethyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate (PubChem CID 69276830) has the molecular formula C20H15ClF2N4O4 and a molecular weight of 448.81 g/mol. Its IUPAC name is ethyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
PubChem CID69276830
Molecular FormulaC20H15ClF2N4O4
Molecular Weight448.81 g/mol
Exact Mass448.07
IUPAC Nameethyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n(-c2ccc(C(N)=O)cc2)n1
InChIInChI=1S/C20H15ClF2N4O4/c1-2-31-20(30)16-9-17(25-19(29)12-7-14(22)15(23)8-13(12)21)27(26-16)11-5-3-10(4-6-11)18(24)28/h3-9H,2H2,1H3,(H2,24,28)(H,25,29)
InChIKeyJIZBJNFGWQQBOG-UHFFFAOYSA-N
XLogP3.33
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.81
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze ethyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylate
CID 154637010
5-(2-chloro-5-(3-fluoro-6-(methoxymethyl)pyridin-2-yl)benzamido)-1-phenyl-1H-pyrazole-3-carboxamide
CID 118497030
ethyl 3-[(3-chloro-2-fluorobenzoyl)amino]-1H-pyrazole-5-carboxylate
CID 75452598
Ethyl 5-(2-chloro-4,5-difluoro-benzoylamino)-1H-pyrazole-3-carboxylate
CID 57571532
Ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 58011134
methyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate
CID 58810197
methyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-(2-methoxyethyl)amino]benzoate
CID 58810358
ethyl 4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]benzoate
CID 58810435
Ethyl 4-[3-tert-butyl-5-[(2,3-difluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate
CID 58851537
4-Bromo-5-[(2-chlorobenzoyl)amino]-1-(4-fluorophenyl)pyrazole-3-carboxylic acid
CID 69152203
4-Bromo-5-[(2-chlorobenzoyl)amino]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
CID 69152241
5-[(2-Chlorobenzoyl)amino]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 69152783

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate (CID 69276830) is ethyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate is CCOC(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n(-c2ccc(C(N)=O)cc2)n1.
What is the InChIKey of ethyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The InChIKey is JIZBJNFGWQQBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N4O4/c1-2-31-20(30)16-9-17(25-19(29)12-7-14(22)15(23)8-13(12)21)27(26-16)11-5-3-10(4-6-11)18(24)28/h3-9H,2H2,1H3,(H2,24,28)(H,25,29).
What are the key properties of ethyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
ethyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate has a molecular weight of 448.81 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate is sourced from PubChem (CID 69276830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).