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

C15H13BrCl2N6O — CID 19517882

IUPAC2-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
SMILESCc1c(Br)cnn1CC(=O)Nc1ncn(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C15H13BrCl2N6O/c1-9-12(16)5-20-24(9)7-14(25)21-15-19-8-23(22-15)6-10-2-3-11(17)4-13(10)18/h2-5,8H,6-7H2,1H3,(H,21,22,25)
InChIKeyHQTVOLNCHKISBI-UHFFFAOYSA-N
MW444.12 g/mol
LogP3.54
Rot. Bonds5

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

2-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide (PubChem CID 19517882) has the molecular formula C15H13BrCl2N6O and a molecular weight of 444.12 g/mol. Its IUPAC name is 2-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
PubChem CID19517882
Molecular FormulaC15H13BrCl2N6O
Molecular Weight444.12 g/mol
Exact Mass441.97
IUPAC Name2-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
SMILESCc1c(Br)cnn1CC(=O)Nc1ncn(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C15H13BrCl2N6O/c1-9-12(16)5-20-24(9)7-14(25)21-15-19-8-23(22-15)6-10-2-3-11(17)4-13(10)18/h2-5,8H,6-7H2,1H3,(H,21,22,25)
InChIKeyHQTVOLNCHKISBI-UHFFFAOYSA-N
XLogP3.54
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.12
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522588
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19520123
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide
CID 19516665
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521381
2-(4-chloro-5-methylpyrazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19520726
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
1-[2-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19502265
3-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19541580
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromo-5-methylpyrazol-1-yl)acetamide
CID 19517814
4-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 19475940
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19537970
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide (CID 19517882) is 2-(4-bromo-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-5-methylpyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide is Cc1c(Br)cnn1CC(=O)Nc1ncn(Cc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 2-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide?
The InChIKey is HQTVOLNCHKISBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrCl2N6O/c1-9-12(16)5-20-24(9)7-14(25)21-15-19-8-23(22-15)6-10-2-3-11(17)4-13(10)18/h2-5,8H,6-7H2,1H3,(H,21,22,25).
What are the key properties of 2-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide?
2-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide has a molecular weight of 444.12 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 19517882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).