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

C25H17ClF2N4O4 — CID 69278999

IUPACbenzyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
SMILESNC(=O)c1ccc(-n2nc(C(=O)OCc3ccccc3)cc2NC(=O)c2cc(F)c(F)cc2Cl)cc1
InChIInChI=1S/C25H17ClF2N4O4/c26-18-11-20(28)19(27)10-17(18)24(34)30-22-12-21(25(35)36-13-14-4-2-1-3-5-14)31-32(22)16-8-6-15(7-9-16)23(29)33/h1-12H,13H2,(H2,29,33)(H,30,34)
InChIKeySPNPMLPDRKAYSQ-UHFFFAOYSA-N
MW510.88 g/mol
LogP4.51
Rot. Bonds7

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

benzyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate (PubChem CID 69278999) has the molecular formula C25H17ClF2N4O4 and a molecular weight of 510.88 g/mol. Its IUPAC name is benzyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
PubChem CID69278999
Molecular FormulaC25H17ClF2N4O4
Molecular Weight510.88 g/mol
Exact Mass510.09
IUPAC Namebenzyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
SMILESNC(=O)c1ccc(-n2nc(C(=O)OCc3ccccc3)cc2NC(=O)c2cc(F)c(F)cc2Cl)cc1
InChIInChI=1S/C25H17ClF2N4O4/c26-18-11-20(28)19(27)10-17(18)24(34)30-22-12-21(25(35)36-13-14-4-2-1-3-5-14)31-32(22)16-8-6-15(7-9-16)23(29)33/h1-12H,13H2,(H2,29,33)(H,30,34)
InChIKeySPNPMLPDRKAYSQ-UHFFFAOYSA-N
XLogP4.51
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.88
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl 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

5-(2-chloro-5-(3-fluoro-6-(methoxymethyl)pyridin-2-yl)benzamido)-1-phenyl-1H-pyrazole-3-carboxamide
CID 118497030
5-[[2-Chloro-5-[3-chloro-6-(methoxymethyl)-2-pyridinyl]benzoyl]amino]-1-phenylpyrazole-3-carboxamide
CID 118505215
5-[[2-Chloro-5-[6-(1-methoxyethyl)-2-pyridinyl]benzoyl]amino]-1-phenylpyrazole-3-carboxamide
CID 118506965
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
1-cyclohexyloxycarbonyloxyethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate
CID 58810428
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
5-[(2-Chlorobenzoyl)amino]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 69152783
5-[(2-Chlorobenzoyl)amino]-1-(4-fluorophenyl)pyrazole-3-carboxylic acid
CID 69152829
5-[(2-Chlorobenzoyl)amino]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
CID 69153579

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The IUPAC name of benzyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate (CID 69278999) is benzyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate.
What is the SMILES notation for benzyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The canonical SMILES for benzyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate is NC(=O)c1ccc(-n2nc(C(=O)OCc3ccccc3)cc2NC(=O)c2cc(F)c(F)cc2Cl)cc1.
What is the InChIKey of benzyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The InChIKey is SPNPMLPDRKAYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF2N4O4/c26-18-11-20(28)19(27)10-17(18)24(34)30-22-12-21(25(35)36-13-14-4-2-1-3-5-14)31-32(22)16-8-6-15(7-9-16)23(29)33/h1-12H,13H2,(H2,29,33)(H,30,34).
What are the key properties of benzyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
benzyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate has a molecular weight of 510.88 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate is sourced from PubChem (CID 69278999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).