N-[1-(4-amino-2,6-difluorophenyl)pyrazol-3-yl]-2-(trifluoromethyl)benzamide

C17H11F5N4O — CID 90095696

IUPACN-[1-(4-amino-2,6-difluorophenyl)pyrazol-3-yl]-2-(trifluoromethyl)benzamide
SMILESNc1cc(F)c(-n2ccc(NC(=O)c3ccccc3C(F)(F)F)n2)c(F)c1
InChIInChI=1S/C17H11F5N4O/c18-12-7-9(23)8-13(19)15(12)26-6-5-14(25-26)24-16(27)10-3-1-2-4-11(10)17(20,21)22/h1-8H,23H2,(H,24,25,27)
InChIKeyJEXFUGXQSMGBKT-UHFFFAOYSA-N
MW382.29 g/mol
LogP4.00
Rot. Bonds3

About N-[1-(4-amino-2,6-difluorophenyl)pyrazol-3-yl]-2-(trifluoromethyl)benzamide

N-[1-(4-amino-2,6-difluorophenyl)pyrazol-3-yl]-2-(trifluoromethyl)benzamide (PubChem CID 90095696) has the molecular formula C17H11F5N4O and a molecular weight of 382.29 g/mol. Its IUPAC name is N-[1-(4-amino-2,6-difluorophenyl)pyrazol-3-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(4-amino-2,6-difluorophenyl)pyrazol-3-yl]-2-(trifluoromethyl)benzamide
PubChem CID90095696
Molecular FormulaC17H11F5N4O
Molecular Weight382.29 g/mol
Exact Mass382.09
IUPAC NameN-[1-(4-amino-2,6-difluorophenyl)pyrazol-3-yl]-2-(trifluoromethyl)benzamide
SMILESNc1cc(F)c(-n2ccc(NC(=O)c3ccccc3C(F)(F)F)n2)c(F)c1
InChIInChI=1S/C17H11F5N4O/c18-12-7-9(23)8-13(19)15(12)26-6-5-14(25-26)24-16(27)10-3-1-2-4-11(10)17(20,21)22/h1-8H,23H2,(H,24,25,27)
InChIKeyJEXFUGXQSMGBKT-UHFFFAOYSA-N
XLogP4.00
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-amino-2,6-difluorophenyl)pyrazol-3-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(4-amino-2,6-difluorophenyl)pyrazol-3-yl]-2-(trifluoromethyl)benzamide (CID 90095696) is N-[1-(4-amino-2,6-difluorophenyl)pyrazol-3-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(4-amino-2,6-difluorophenyl)pyrazol-3-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(4-amino-2,6-difluorophenyl)pyrazol-3-yl]-2-(trifluoromethyl)benzamide is Nc1cc(F)c(-n2ccc(NC(=O)c3ccccc3C(F)(F)F)n2)c(F)c1.
What is the InChIKey of N-[1-(4-amino-2,6-difluorophenyl)pyrazol-3-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is JEXFUGXQSMGBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F5N4O/c18-12-7-9(23)8-13(19)15(12)26-6-5-14(25-26)24-16(27)10-3-1-2-4-11(10)17(20,21)22/h1-8H,23H2,(H,24,25,27).
What are the key properties of N-[1-(4-amino-2,6-difluorophenyl)pyrazol-3-yl]-2-(trifluoromethyl)benzamide?
N-[1-(4-amino-2,6-difluorophenyl)pyrazol-3-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 382.29 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-amino-2,6-difluorophenyl)pyrazol-3-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 90095696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).