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

C16H13BrCl2F2N6O — CID 19520123

IUPAC2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
SMILESCc1c(Br)c(C(F)F)nn1CC(=O)Nc1ncn(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C16H13BrCl2F2N6O/c1-8-13(17)14(15(20)21)24-27(8)6-12(28)23-16-22-7-26(25-16)5-9-2-3-10(18)4-11(9)19/h2-4,7,15H,5-6H2,1H3,(H,23,25,28)
InChIKeyPTQMRYLWDROXQB-UHFFFAOYSA-N
MW494.13 g/mol
LogP4.48
Rot. Bonds6

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

2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide (PubChem CID 19520123) has the molecular formula C16H13BrCl2F2N6O and a molecular weight of 494.13 g/mol. Its IUPAC name is 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
PubChem CID19520123
Molecular FormulaC16H13BrCl2F2N6O
Molecular Weight494.13 g/mol
Exact Mass491.97
IUPAC Name2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
SMILESCc1c(Br)c(C(F)F)nn1CC(=O)Nc1ncn(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C16H13BrCl2F2N6O/c1-8-13(17)14(15(20)21)24-27(8)6-12(28)23-16-22-7-26(25-16)5-9-2-3-10(18)4-11(9)19/h2-4,7,15H,5-6H2,1H3,(H,23,25,28)
InChIKeyPTQMRYLWDROXQB-UHFFFAOYSA-N
XLogP4.48
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.13
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19520122
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide
CID 19516665
2-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19517882
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-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19520101
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521381
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522588
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19517551
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19520042
1-[2-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19502265
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19520105

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide (CID 19520123) is 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide is Cc1c(Br)c(C(F)F)nn1CC(=O)Nc1ncn(Cc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide?
The InChIKey is PTQMRYLWDROXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrCl2F2N6O/c1-8-13(17)14(15(20)21)24-27(8)6-12(28)23-16-22-7-26(25-16)5-9-2-3-10(18)4-11(9)19/h2-4,7,15H,5-6H2,1H3,(H,23,25,28).
What are the key properties of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide?
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide has a molecular weight of 494.13 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 19520123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).