2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide

C16H11Cl2F5N6O — CID 19526223

IUPAC2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
SMILESO=C(Cn1nc(C(F)F)c(Cl)c1C(F)F)Nc1ncn(Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C16H11Cl2F5N6O/c17-8-2-1-3-9(19)7(8)4-28-6-24-16(27-28)25-10(30)5-29-13(15(22)23)11(18)12(26-29)14(20)21/h1-3,6,14-15H,4-5H2,(H,25,27,30)
InChIKeyDIWQWVKWUOWMKB-UHFFFAOYSA-N
MW469.20 g/mol
LogP4.48
Rot. Bonds7

About 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide

2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide (PubChem CID 19526223) has the molecular formula C16H11Cl2F5N6O and a molecular weight of 469.20 g/mol. Its IUPAC name is 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
PubChem CID19526223
Molecular FormulaC16H11Cl2F5N6O
Molecular Weight469.20 g/mol
Exact Mass468.03
IUPAC Name2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
SMILESO=C(Cn1nc(C(F)F)c(Cl)c1C(F)F)Nc1ncn(Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C16H11Cl2F5N6O/c17-8-2-1-3-9(19)7(8)4-28-6-24-16(27-28)25-10(30)5-29-13(15(22)23)11(18)12(26-29)14(20)21/h1-3,6,14-15H,4-5H2,(H,25,27,30)
InChIKeyDIWQWVKWUOWMKB-UHFFFAOYSA-N
XLogP4.48
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.20
LogP ≤ 54.48
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-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-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19526889
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19530040
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19521681
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19517551
4-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethylpyrazole-5-carboxamide
CID 19477357
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide
CID 19552166
2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19526872
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19554279
2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19526888
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19520123

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 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) is 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide is O=C(Cn1nc(C(F)F)c(Cl)c1C(F)F)Nc1ncn(Cc2c(F)cccc2Cl)n1.
What is the InChIKey of 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide?
The InChIKey is DIWQWVKWUOWMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2F5N6O/c17-8-2-1-3-9(19)7(8)4-28-6-24-16(27-28)25-10(30)5-29-13(15(22)23)11(18)12(26-29)14(20)21/h1-3,6,14-15H,4-5H2,(H,25,27,30).
What are the key properties of 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide?
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide has a molecular weight of 469.20 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 19526223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).