3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide

C18H12ClF3N4O2 — CID 15947768

IUPAC3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCc1ccccc1F)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1
InChIInChI=1S/C18H12ClF3N4O2/c19-11-6-14(22)13(21)5-10(11)17(27)24-16-7-15(25-26-16)18(28)23-8-9-3-1-2-4-12(9)20/h1-7H,8H2,(H,23,28)(H2,24,25,26,27)
InChIKeyQAXFWCKYJUMKRT-UHFFFAOYSA-N
MW408.77 g/mol
LogP3.66
Rot. Bonds5

About 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide

3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide (PubChem CID 15947768) has the molecular formula C18H12ClF3N4O2 and a molecular weight of 408.77 g/mol. Its IUPAC name is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide
PubChem CID15947768
Molecular FormulaC18H12ClF3N4O2
Molecular Weight408.77 g/mol
Exact Mass408.06
IUPAC Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCc1ccccc1F)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1
InChIInChI=1S/C18H12ClF3N4O2/c19-11-6-14(22)13(21)5-10(11)17(27)24-16-7-15(25-26-16)18(28)23-8-9-3-1-2-4-12(9)20/h1-7H,8H2,(H,23,28)(H2,24,25,26,27)
InChIKeyQAXFWCKYJUMKRT-UHFFFAOYSA-N
XLogP3.66
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.77
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide (CID 15947768) is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide is O=C(NCc1ccccc1F)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1.
What is the InChIKey of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is QAXFWCKYJUMKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N4O2/c19-11-6-14(22)13(21)5-10(11)17(27)24-16-7-15(25-26-16)18(28)23-8-9-3-1-2-4-12(9)20/h1-7H,8H2,(H,23,28)(H2,24,25,26,27).
What are the key properties of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide?
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 408.77 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 15947768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).