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

C18H11ClF4N4O2 — CID 15947994

IUPAC3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(3,4-difluorophenyl)methyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCc1ccc(F)c(F)c1)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1
InChIInChI=1S/C18H11ClF4N4O2/c19-10-5-14(23)13(22)4-9(10)17(28)25-16-6-15(26-27-16)18(29)24-7-8-1-2-11(20)12(21)3-8/h1-6H,7H2,(H,24,29)(H2,25,26,27,28)
InChIKeyIUBNGXHYTUXEOV-UHFFFAOYSA-N
MW426.76 g/mol
LogP3.80
Rot. Bonds5

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

3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(3,4-difluorophenyl)methyl]-1H-pyrazole-5-carboxamide (PubChem CID 15947994) has the molecular formula C18H11ClF4N4O2 and a molecular weight of 426.76 g/mol. Its IUPAC name is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(3,4-difluorophenyl)methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(3,4-difluorophenyl)methyl]-1H-pyrazole-5-carboxamide
PubChem CID15947994
Molecular FormulaC18H11ClF4N4O2
Molecular Weight426.76 g/mol
Exact Mass426.05
IUPAC Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(3,4-difluorophenyl)methyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCc1ccc(F)c(F)c1)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1
InChIInChI=1S/C18H11ClF4N4O2/c19-10-5-14(23)13(22)4-9(10)17(28)25-16-6-15(26-27-16)18(29)24-7-8-1-2-11(20)12(21)3-8/h1-6H,7H2,(H,24,29)(H2,25,26,27,28)
InChIKeyIUBNGXHYTUXEOV-UHFFFAOYSA-N
XLogP3.80
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.76
LogP ≤ 53.80
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-[(3,4-difluorophenyl)methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(3,4-difluorophenyl)methyl]-1H-pyrazole-5-carboxamide (CID 15947994) is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(3,4-difluorophenyl)methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(3,4-difluorophenyl)methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(3,4-difluorophenyl)methyl]-1H-pyrazole-5-carboxamide is O=C(NCc1ccc(F)c(F)c1)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1.
What is the InChIKey of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(3,4-difluorophenyl)methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is IUBNGXHYTUXEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF4N4O2/c19-10-5-14(23)13(22)4-9(10)17(28)25-16-6-15(26-27-16)18(29)24-7-8-1-2-11(20)12(21)3-8/h1-6H,7H2,(H,24,29)(H2,25,26,27,28).
What are the key properties of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(3,4-difluorophenyl)methyl]-1H-pyrazole-5-carboxamide?
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(3,4-difluorophenyl)methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 426.76 g/mol, XLogP of 3.80, 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-[(3,4-difluorophenyl)methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 15947994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).