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

C14H11BrCl2N6O — CID 19524688

IUPAC2-(4-bromopyrazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
SMILESO=C(Cn1cc(Br)cn1)Nc1ncn(Cc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C14H11BrCl2N6O/c15-10-4-19-22(6-10)7-13(24)20-14-18-8-23(21-14)5-9-1-2-11(16)12(17)3-9/h1-4,6,8H,5,7H2,(H,20,21,24)
InChIKeyVEBMZVSCMCJGDA-UHFFFAOYSA-N
MW430.09 g/mol
LogP3.23
Rot. Bonds5

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

2-(4-bromopyrazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide (PubChem CID 19524688) has the molecular formula C14H11BrCl2N6O and a molecular weight of 430.09 g/mol. Its IUPAC name is 2-(4-bromopyrazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(4-bromopyrazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
PubChem CID19524688
Molecular FormulaC14H11BrCl2N6O
Molecular Weight430.09 g/mol
Exact Mass427.96
IUPAC Name2-(4-bromopyrazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
SMILESO=C(Cn1cc(Br)cn1)Nc1ncn(Cc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C14H11BrCl2N6O/c15-10-4-19-22(6-10)7-13(24)20-14-18-8-23(21-14)5-9-1-2-11(16)12(17)3-9/h1-4,6,8H,5,7H2,(H,20,21,24)
InChIKeyVEBMZVSCMCJGDA-UHFFFAOYSA-N
XLogP3.23
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.09
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromopyrazol-1-yl)acetamide
CID 19524643
2-(4-chloro-5-methylpyrazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19520726
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-chloropyrazol-1-yl)acetamide
CID 19524948
4-bromo-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 19475140
2-(4-bromopyrazol-1-yl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19524682
3-(4-bromopyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19561835
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide
CID 19516658
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19516060
1-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19271844
2-(4-bromopyrazol-1-yl)-N-(4-chloro-3-nitrophenyl)acetamide
CID 47350216
2-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19521100
1-[3-[[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470745

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromopyrazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-(4-bromopyrazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide (CID 19524688) is 2-(4-bromopyrazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-(4-bromopyrazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-(4-bromopyrazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide is O=C(Cn1cc(Br)cn1)Nc1ncn(Cc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 2-(4-bromopyrazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide?
The InChIKey is VEBMZVSCMCJGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrCl2N6O/c15-10-4-19-22(6-10)7-13(24)20-14-18-8-23(21-14)5-9-1-2-11(16)12(17)3-9/h1-4,6,8H,5,7H2,(H,20,21,24).
What are the key properties of 2-(4-bromopyrazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide?
2-(4-bromopyrazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide has a molecular weight of 430.09 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromopyrazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 19524688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).