2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide

C17H17ClF2N6O — CID 19517551

IUPAC2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide
SMILESCc1ccc(Cn2cnc(NC(=O)Cn3nc(C(F)F)c(Cl)c3C)n2)cc1
InChIInChI=1S/C17H17ClF2N6O/c1-10-3-5-12(6-4-10)7-25-9-21-17(24-25)22-13(27)8-26-11(2)14(18)15(23-26)16(19)20/h3-6,9,16H,7-8H2,1-2H3,(H,22,24,27)
InChIKeyPEAXBKGPBIBFRA-UHFFFAOYSA-N
MW394.81 g/mol
LogP3.37
Rot. Bonds6

About 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide

2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide (PubChem CID 19517551) has the molecular formula C17H17ClF2N6O and a molecular weight of 394.81 g/mol. Its IUPAC name is 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide
PubChem CID19517551
Molecular FormulaC17H17ClF2N6O
Molecular Weight394.81 g/mol
Exact Mass394.11
IUPAC Name2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide
SMILESCc1ccc(Cn2cnc(NC(=O)Cn3nc(C(F)F)c(Cl)c3C)n2)cc1
InChIInChI=1S/C17H17ClF2N6O/c1-10-3-5-12(6-4-10)7-25-9-21-17(24-25)22-13(27)8-26-11(2)14(18)15(23-26)16(19)20/h3-6,9,16H,7-8H2,1-2H3,(H,22,24,27)
InChIKeyPEAXBKGPBIBFRA-UHFFFAOYSA-N
XLogP3.37
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.81
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19526872
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19520122
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19529435
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19520123
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(2-fluoro-5-methylphenyl)acetamide
CID 19517466
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19520115
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide
CID 19516658
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19518175
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19526223
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 19517380
2-(4-chloro-5-methylpyrazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19520726

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide (CID 19517551) is 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide is Cc1ccc(Cn2cnc(NC(=O)Cn3nc(C(F)F)c(Cl)c3C)n2)cc1.
What is the InChIKey of 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide?
The InChIKey is PEAXBKGPBIBFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2N6O/c1-10-3-5-12(6-4-10)7-25-9-21-17(24-25)22-13(27)8-26-11(2)14(18)15(23-26)16(19)20/h3-6,9,16H,7-8H2,1-2H3,(H,22,24,27).
What are the key properties of 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide?
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide has a molecular weight of 394.81 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 19517551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).