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

C19H12ClF5N4O2 — CID 15947999

IUPAC3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1
InChIInChI=1S/C19H12ClF5N4O2/c20-12-6-14(22)13(21)5-11(12)17(30)27-16-7-15(28-29-16)18(31)26-8-9-2-1-3-10(4-9)19(23,24)25/h1-7H,8H2,(H,26,31)(H2,27,28,29,30)
InChIKeyYSCYFZCHWUFENP-UHFFFAOYSA-N
MW458.77 g/mol
LogP4.54
Rot. Bonds5

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

3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide (PubChem CID 15947999) has the molecular formula C19H12ClF5N4O2 and a molecular weight of 458.77 g/mol. Its IUPAC name is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide
PubChem CID15947999
Molecular FormulaC19H12ClF5N4O2
Molecular Weight458.77 g/mol
Exact Mass458.06
IUPAC Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1
InChIInChI=1S/C19H12ClF5N4O2/c20-12-6-14(22)13(21)5-11(12)17(30)27-16-7-15(28-29-16)18(31)26-8-9-2-1-3-10(4-9)19(23,24)25/h1-7H,8H2,(H,26,31)(H2,27,28,29,30)
InChIKeyYSCYFZCHWUFENP-UHFFFAOYSA-N
XLogP4.54
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.77
LogP ≤ 54.54
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-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide (CID 15947999) is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide is O=C(NCc1cccc(C(F)(F)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-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is YSCYFZCHWUFENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF5N4O2/c20-12-6-14(22)13(21)5-11(12)17(30)27-16-7-15(28-29-16)18(31)26-8-9-2-1-3-10(4-9)19(23,24)25/h1-7H,8H2,(H,26,31)(H2,27,28,29,30).
What are the key properties of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide?
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 458.77 g/mol, XLogP of 4.54, 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-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 15947999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).