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

C22H19ClF2N4O4 — CID 69276808

IUPAC2-methylpropyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
SMILESCC(C)COC(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n(-c2ccc(C(N)=O)cc2)n1
InChIInChI=1S/C22H19ClF2N4O4/c1-11(2)10-33-22(32)18-9-19(27-21(31)14-7-16(24)17(25)8-15(14)23)29(28-18)13-5-3-12(4-6-13)20(26)30/h3-9,11H,10H2,1-2H3,(H2,26,30)(H,27,31)
InChIKeyQHLYRCRXUBAAIR-UHFFFAOYSA-N
MW476.87 g/mol
LogP3.97
Rot. Bonds7

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

2-methylpropyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate (PubChem CID 69276808) has the molecular formula C22H19ClF2N4O4 and a molecular weight of 476.87 g/mol. Its IUPAC name is 2-methylpropyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
PubChem CID69276808
Molecular FormulaC22H19ClF2N4O4
Molecular Weight476.87 g/mol
Exact Mass476.11
IUPAC Name2-methylpropyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
SMILESCC(C)COC(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n(-c2ccc(C(N)=O)cc2)n1
InChIInChI=1S/C22H19ClF2N4O4/c1-11(2)10-33-22(32)18-9-19(27-21(31)14-7-16(24)17(25)8-15(14)23)29(28-18)13-5-3-12(4-6-13)20(26)30/h3-9,11H,10H2,1-2H3,(H2,26,30)(H,27,31)
InChIKeyQHLYRCRXUBAAIR-UHFFFAOYSA-N
XLogP3.97
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.87
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The IUPAC name of 2-methylpropyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate (CID 69276808) is 2-methylpropyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate.
What is the SMILES notation for 2-methylpropyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The canonical SMILES for 2-methylpropyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate is CC(C)COC(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n(-c2ccc(C(N)=O)cc2)n1.
What is the InChIKey of 2-methylpropyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The InChIKey is QHLYRCRXUBAAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N4O4/c1-11(2)10-33-22(32)18-9-19(27-21(31)14-7-16(24)17(25)8-15(14)23)29(28-18)13-5-3-12(4-6-13)20(26)30/h3-9,11H,10H2,1-2H3,(H2,26,30)(H,27,31).
What are the key properties of 2-methylpropyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
2-methylpropyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate has a molecular weight of 476.87 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate is sourced from PubChem (CID 69276808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).