2-(4-bromopyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]butanamide

C17H19BrN6O — CID 19551422

IUPAC2-(4-bromopyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]butanamide
SMILESCCC(C(=O)Nc1ncn(Cc2cccc(C)c2)n1)n1cc(Br)cn1
InChIInChI=1S/C17H19BrN6O/c1-3-15(24-10-14(18)8-20-24)16(25)21-17-19-11-23(22-17)9-13-6-4-5-12(2)7-13/h4-8,10-11,15H,3,9H2,1-2H3,(H,21,22,25)
InChIKeyRMPDQYMZWDZKGM-UHFFFAOYSA-N
MW403.28 g/mol
LogP3.18
Rot. Bonds6

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

2-(4-bromopyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]butanamide (PubChem CID 19551422) has the molecular formula C17H19BrN6O and a molecular weight of 403.28 g/mol. Its IUPAC name is 2-(4-bromopyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]butanamide.

Molecular Properties

Compound Name2-(4-bromopyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]butanamide
PubChem CID19551422
Molecular FormulaC17H19BrN6O
Molecular Weight403.28 g/mol
Exact Mass402.08
IUPAC Name2-(4-bromopyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]butanamide
SMILESCCC(C(=O)Nc1ncn(Cc2cccc(C)c2)n1)n1cc(Br)cn1
InChIInChI=1S/C17H19BrN6O/c1-3-15(24-10-14(18)8-20-24)16(25)21-17-19-11-23(22-17)9-13-6-4-5-12(2)7-13/h4-8,10-11,15H,3,9H2,1-2H3,(H,21,22,25)
InChIKeyRMPDQYMZWDZKGM-UHFFFAOYSA-N
XLogP3.18
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-bromopyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19537656
2-(4-bromopyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]butanamide
CID 19551431
2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19533480
2-(4-bromopyrazol-1-yl)-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]butanamide
CID 19551410
2-[4-[[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504686
3-(4-chloropyrazol-1-yl)-2-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19570481
2-(4-bromopyrazol-1-yl)-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide
CID 19551446
2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19537649
2-(4-bromopyrazol-1-yl)-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]butanamide
CID 19392847
2-(4-bromopyrazol-1-yl)-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]butanamide
CID 19551439
2-amino-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylpentanamide;hydrochloride
CID 119760835
2-(3-methyl-4-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19533190

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromopyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]butanamide?
The IUPAC name of 2-(4-bromopyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]butanamide (CID 19551422) is 2-(4-bromopyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]butanamide.
What is the SMILES notation for 2-(4-bromopyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]butanamide?
The canonical SMILES for 2-(4-bromopyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]butanamide is CCC(C(=O)Nc1ncn(Cc2cccc(C)c2)n1)n1cc(Br)cn1.
What is the InChIKey of 2-(4-bromopyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]butanamide?
The InChIKey is RMPDQYMZWDZKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN6O/c1-3-15(24-10-14(18)8-20-24)16(25)21-17-19-11-23(22-17)9-13-6-4-5-12(2)7-13/h4-8,10-11,15H,3,9H2,1-2H3,(H,21,22,25).
What are the key properties of 2-(4-bromopyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]butanamide?
2-(4-bromopyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]butanamide has a molecular weight of 403.28 g/mol, XLogP of 3.18, 6 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-methylphenyl)methyl]-1,2,4-triazol-3-yl]butanamide is sourced from PubChem (CID 19551422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).