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

C25H17ClF2N4O4 — CID 69277888

IUPACbenzhydryl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
SMILESNC(=O)n1nc(C(=O)OC(c2ccccc2)c2ccccc2)cc1NC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C25H17ClF2N4O4/c26-17-12-19(28)18(27)11-16(17)23(33)30-21-13-20(31-32(21)25(29)35)24(34)36-22(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,22H,(H2,29,35)(H,30,33)
InChIKeyPTJVUBWNTSUXAI-UHFFFAOYSA-N
MW510.88 g/mol
LogP4.94
Rot. Bonds6

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

benzhydryl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate (PubChem CID 69277888) has the molecular formula C25H17ClF2N4O4 and a molecular weight of 510.88 g/mol. Its IUPAC name is benzhydryl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate.

Molecular Properties

Compound Namebenzhydryl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
PubChem CID69277888
Molecular FormulaC25H17ClF2N4O4
Molecular Weight510.88 g/mol
Exact Mass510.09
IUPAC Namebenzhydryl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
SMILESNC(=O)n1nc(C(=O)OC(c2ccccc2)c2ccccc2)cc1NC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C25H17ClF2N4O4/c26-17-12-19(28)18(27)11-16(17)23(33)30-21-13-20(31-32(21)25(29)35)24(34)36-22(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,22H,(H2,29,35)(H,30,33)
InChIKeyPTJVUBWNTSUXAI-UHFFFAOYSA-N
XLogP4.94
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.88
LogP ≤ 54.94
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

5-(2-chloro-5-(3-fluoro-6-(methoxymethyl)pyridin-2-yl)benzamido)-1-phenyl-1H-pyrazole-3-carboxamide
CID 118497030
5-[[2-Chloro-5-[6-(1-methoxyethyl)-2-pyridinyl]benzoyl]amino]-1-phenylpyrazole-3-carboxamide
CID 118506965
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
Benzyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate
CID 68895348
Benzyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate
CID 68897250
5-[(2-Chlorobenzoyl)amino]-1-(4-fluorophenyl)pyrazole-3-carboxylic acid
CID 69152829
Cyclohexyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
CID 69276795
2-Methylpropyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
CID 69276808
Ethyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
CID 69276830
Cyclopentyl 1-(2-amino-1-methoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
CID 69276882
Benzyl 1-(2-amino-1-methoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
CID 69276896

Frequently Asked Questions

What is the IUPAC name of benzhydryl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The IUPAC name of benzhydryl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate (CID 69277888) is benzhydryl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate.
What is the SMILES notation for benzhydryl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The canonical SMILES for benzhydryl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate is NC(=O)n1nc(C(=O)OC(c2ccccc2)c2ccccc2)cc1NC(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of benzhydryl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The InChIKey is PTJVUBWNTSUXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF2N4O4/c26-17-12-19(28)18(27)11-16(17)23(33)30-21-13-20(31-32(21)25(29)35)24(34)36-22(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,22H,(H2,29,35)(H,30,33).
What are the key properties of benzhydryl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
benzhydryl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate has a molecular weight of 510.88 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate is sourced from PubChem (CID 69277888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).