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

C15H14BrFN6O — CID 19537649

IUPAC2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
SMILESCC(C(=O)Nc1ncn(Cc2ccc(F)cc2)n1)n1cc(Br)cn1
InChIInChI=1S/C15H14BrFN6O/c1-10(23-8-12(16)6-19-23)14(24)20-15-18-9-22(21-15)7-11-2-4-13(17)5-3-11/h2-6,8-10H,7H2,1H3,(H,20,21,24)
InChIKeyXXOINBVZTHIYQA-UHFFFAOYSA-N
MW393.22 g/mol
LogP2.62
Rot. Bonds5

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

2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide (PubChem CID 19537649) has the molecular formula C15H14BrFN6O and a molecular weight of 393.22 g/mol. Its IUPAC name is 2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
PubChem CID19537649
Molecular FormulaC15H14BrFN6O
Molecular Weight393.22 g/mol
Exact Mass392.04
IUPAC Name2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
SMILESCC(C(=O)Nc1ncn(Cc2ccc(F)cc2)n1)n1cc(Br)cn1
InChIInChI=1S/C15H14BrFN6O/c1-10(23-8-12(16)6-19-23)14(24)20-15-18-9-22(21-15)7-11-2-4-13(17)5-3-11/h2-6,8-10H,7H2,1H3,(H,20,21,24)
InChIKeyXXOINBVZTHIYQA-UHFFFAOYSA-N
XLogP2.62
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.22
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-methylpyrazol-1-yl)propanamide
CID 19534492
2-(4-bromopyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19537656
2-(4-chloropyrazol-1-yl)-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19538559
N-(1-benzyl-1,2,4-triazol-3-yl)-2-(4-chloropyrazol-1-yl)propanamide
CID 19538593
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromopyrazol-1-yl)propanamide
CID 19284399
1-[1-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19505037
N-(1-benzylpyrazol-3-yl)-2-(4-bromopyrazol-1-yl)propanamide
CID 19286317
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-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19533493
3-(4-bromopyrazol-1-yl)-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpropanamide
CID 19566282
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-bromo-3-methylpyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19410039

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide (CID 19537649) is 2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide is CC(C(=O)Nc1ncn(Cc2ccc(F)cc2)n1)n1cc(Br)cn1.
What is the InChIKey of 2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
The InChIKey is XXOINBVZTHIYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN6O/c1-10(23-8-12(16)6-19-23)14(24)20-15-18-9-22(21-15)7-11-2-4-13(17)5-3-11/h2-6,8-10H,7H2,1H3,(H,20,21,24).
What are the key properties of 2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide has a molecular weight of 393.22 g/mol, XLogP of 2.62, 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-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 19537649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).