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

C16H17BrN6O — CID 19537656

IUPAC2-(4-bromopyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
SMILESCc1cccc(Cn2cnc(NC(=O)C(C)n3cc(Br)cn3)n2)c1
InChIInChI=1S/C16H17BrN6O/c1-11-4-3-5-13(6-11)8-22-10-18-16(21-22)20-15(24)12(2)23-9-14(17)7-19-23/h3-7,9-10,12H,8H2,1-2H3,(H,20,21,24)
InChIKeyFQFPTAFQHQWDNB-UHFFFAOYSA-N
MW389.26 g/mol
LogP2.79
Rot. Bonds5

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

2-(4-bromopyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide (PubChem CID 19537656) has the molecular formula C16H17BrN6O and a molecular weight of 389.26 g/mol. Its IUPAC name is 2-(4-bromopyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name2-(4-bromopyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
PubChem CID19537656
Molecular FormulaC16H17BrN6O
Molecular Weight389.26 g/mol
Exact Mass388.06
IUPAC Name2-(4-bromopyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
SMILESCc1cccc(Cn2cnc(NC(=O)C(C)n3cc(Br)cn3)n2)c1
InChIInChI=1S/C16H17BrN6O/c1-11-4-3-5-13(6-11)8-22-10-18-16(21-22)20-15(24)12(2)23-9-14(17)7-19-23/h3-7,9-10,12H,8H2,1-2H3,(H,20,21,24)
InChIKeyFQFPTAFQHQWDNB-UHFFFAOYSA-N
XLogP2.79
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.26
LogP ≤ 52.79
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]butanamide
CID 19551422
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-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19537649
2-[4-[[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504686
2-(3-methyl-4-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19533190
3-(4-chloropyrazol-1-yl)-2-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19570481
N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-methylpyrazol-1-yl)propanamide
CID 19534492
N-(1-benzyl-1,2,4-triazol-3-yl)-2-(4-chloropyrazol-1-yl)propanamide
CID 19538593
1-[1-[[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19470922
2-(4-chloropyrazol-1-yl)-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19538559
2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19533493
N-(1-benzylpyrazol-3-yl)-2-(4-bromopyrazol-1-yl)propanamide
CID 19286317

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]propanamide?
The IUPAC name of 2-(4-bromopyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide (CID 19537656) is 2-(4-bromopyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 2-(4-bromopyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 2-(4-bromopyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide is Cc1cccc(Cn2cnc(NC(=O)C(C)n3cc(Br)cn3)n2)c1.
What is the InChIKey of 2-(4-bromopyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
The InChIKey is FQFPTAFQHQWDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN6O/c1-11-4-3-5-13(6-11)8-22-10-18-16(21-22)20-15(24)12(2)23-9-14(17)7-19-23/h3-7,9-10,12H,8H2,1-2H3,(H,20,21,24).
What are the key properties of 2-(4-bromopyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
2-(4-bromopyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide has a molecular weight of 389.26 g/mol, XLogP of 2.79, 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-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 19537656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).