2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide

C17H19BrN6O — CID 19533480

IUPAC2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
SMILESCc1cccc(Cn2cnc(NC(=O)C(C)n3cc(Br)c(C)n3)n2)c1
InChIInChI=1S/C17H19BrN6O/c1-11-5-4-6-14(7-11)8-23-10-19-17(22-23)20-16(25)13(3)24-9-15(18)12(2)21-24/h4-7,9-10,13H,8H2,1-3H3,(H,20,22,25)
InChIKeyBAFCEQRGVNCDKT-UHFFFAOYSA-N
MW403.28 g/mol
LogP3.10
Rot. Bonds5

About 2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide

2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide (PubChem CID 19533480) has the molecular formula C17H19BrN6O and a molecular weight of 403.28 g/mol. Its IUPAC name is 2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
PubChem CID19533480
Molecular FormulaC17H19BrN6O
Molecular Weight403.28 g/mol
Exact Mass402.08
IUPAC Name2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
SMILESCc1cccc(Cn2cnc(NC(=O)C(C)n3cc(Br)c(C)n3)n2)c1
InChIInChI=1S/C17H19BrN6O/c1-11-5-4-6-14(7-11)8-23-10-19-17(22-23)20-16(25)13(3)24-9-15(18)12(2)21-24/h4-7,9-10,13H,8H2,1-3H3,(H,20,22,25)
InChIKeyBAFCEQRGVNCDKT-UHFFFAOYSA-N
XLogP3.10
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19533493
2-(4-bromopyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19537656
2-(3-methyl-4-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19533190
2-(4-bromopyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]butanamide
CID 19551422
3-(4-chloropyrazol-1-yl)-2-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19570481
2-[4-[[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504686
2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19404297
2-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19521100
1-[1-[[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19470922
N-(1-benzyl-1,2,4-triazol-3-yl)-2-(4-chloropyrazol-1-yl)propanamide
CID 19538593
N-(1-benzyl-1,2,4-triazol-3-yl)-2-(4-bromo-3-methylpyrazol-1-yl)acetamide
CID 19517285
2-(4-chloropyrazol-1-yl)-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19538559

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide (CID 19533480) is 2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide is Cc1cccc(Cn2cnc(NC(=O)C(C)n3cc(Br)c(C)n3)n2)c1.
What is the InChIKey of 2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
The InChIKey is BAFCEQRGVNCDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN6O/c1-11-5-4-6-14(7-11)8-23-10-19-17(22-23)20-16(25)13(3)24-9-15(18)12(2)21-24/h4-7,9-10,13H,8H2,1-3H3,(H,20,22,25).
What are the key properties of 2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide has a molecular weight of 403.28 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 19533480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).