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

C19H13ClF2N4O4 — CID 69277456

IUPACbenzyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
SMILESNC(=O)n1nc(C(=O)OCc2ccccc2)cc1NC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C19H13ClF2N4O4/c20-12-7-14(22)13(21)6-11(12)17(27)24-16-8-15(25-26(16)19(23)29)18(28)30-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,23,29)(H,24,27)
InChIKeyDKLWWHSUFSLJAV-UHFFFAOYSA-N
MW434.79 g/mol
LogP3.35
Rot. Bonds5

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

benzyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate (PubChem CID 69277456) has the molecular formula C19H13ClF2N4O4 and a molecular weight of 434.79 g/mol. Its IUPAC name is benzyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
PubChem CID69277456
Molecular FormulaC19H13ClF2N4O4
Molecular Weight434.79 g/mol
Exact Mass434.06
IUPAC Namebenzyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
SMILESNC(=O)n1nc(C(=O)OCc2ccccc2)cc1NC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C19H13ClF2N4O4/c20-12-7-14(22)13(21)6-11(12)17(27)24-16-8-15(25-26(16)19(23)29)18(28)30-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,23,29)(H,24,27)
InChIKeyDKLWWHSUFSLJAV-UHFFFAOYSA-N
XLogP3.35
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.79
LogP ≤ 53.35
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

2-[5-[(4-Chlorobenzoyl)amino]-3-methylpyrazol-1-yl]ethyl 4-chlorobenzoate
CID 2316223
2-[5-[(4-Fluorobenzoyl)amino]-3-methylpyrazol-1-yl]ethyl 4-fluorobenzoate
CID 2320426
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 4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoate
CID 15948586
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]amino]methyl]benzoate
CID 58810196
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
methyl 3-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoate
CID 58810412

Frequently Asked Questions

What is the IUPAC name of benzyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The IUPAC name of benzyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate (CID 69277456) is benzyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate.
What is the SMILES notation for benzyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The canonical SMILES for benzyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate is NC(=O)n1nc(C(=O)OCc2ccccc2)cc1NC(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of benzyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The InChIKey is DKLWWHSUFSLJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF2N4O4/c20-12-7-14(22)13(21)6-11(12)17(27)24-16-8-15(25-26(16)19(23)29)18(28)30-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,23,29)(H,24,27).
What are the key properties of benzyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
benzyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate has a molecular weight of 434.79 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate is sourced from PubChem (CID 69277456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).