2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide

C16H13ClF4N6O — CID 19518175

IUPAC2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
SMILESO=C(Cn1nc(C(F)F)cc1C(F)F)Nc1ncn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H13ClF4N6O/c17-10-3-1-9(2-4-10)6-26-8-22-16(25-26)23-13(28)7-27-12(15(20)21)5-11(24-27)14(18)19/h1-5,8,14-15H,6-7H2,(H,23,25,28)
InChIKeyQHWGAKNCFYLBEP-UHFFFAOYSA-N
MW416.77 g/mol
LogP3.69
Rot. Bonds7

About 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide

2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide (PubChem CID 19518175) has the molecular formula C16H13ClF4N6O and a molecular weight of 416.77 g/mol. Its IUPAC name is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
PubChem CID19518175
Molecular FormulaC16H13ClF4N6O
Molecular Weight416.77 g/mol
Exact Mass416.08
IUPAC Name2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
SMILESO=C(Cn1nc(C(F)F)cc1C(F)F)Nc1ncn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H13ClF4N6O/c17-10-3-1-9(2-4-10)6-26-8-22-16(25-26)23-13(28)7-27-12(15(20)21)5-11(24-27)14(18)19/h1-5,8,14-15H,6-7H2,(H,23,25,28)
InChIKeyQHWGAKNCFYLBEP-UHFFFAOYSA-N
XLogP3.69
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.77
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetamide
CID 19530319
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19517990
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide
CID 19516658
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide
CID 19516665
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(5-chloro-2-hydroxyphenyl)acetamide
CID 19518008
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19518157
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19526194
2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19516666
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19517551
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetamide
CID 19530326
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(Z)-(4-chlorophenyl)methylideneamino]acetamide
CID 5430332
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide
CID 19523573

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide (CID 19518175) is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide is O=C(Cn1nc(C(F)F)cc1C(F)F)Nc1ncn(Cc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide?
The InChIKey is QHWGAKNCFYLBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF4N6O/c17-10-3-1-9(2-4-10)6-26-8-22-16(25-26)23-13(28)7-27-12(15(20)21)5-11(24-27)14(18)19/h1-5,8,14-15H,6-7H2,(H,23,25,28).
What are the key properties of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide?
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide has a molecular weight of 416.77 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 19518175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).