N-(1-benzylpyrazol-4-yl)-2-bromo-3-methylbutanamide

C15H18BrN3O — CID 60934374

IUPACN-(1-benzylpyrazol-4-yl)-2-bromo-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)Nc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C15H18BrN3O/c1-11(2)14(16)15(20)18-13-8-17-19(10-13)9-12-6-4-3-5-7-12/h3-8,10-11,14H,9H2,1-2H3,(H,18,20)
InChIKeyFUBSIUVUMJOBAV-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.29
Rot. Bonds5

About N-(1-benzylpyrazol-4-yl)-2-bromo-3-methylbutanamide

N-(1-benzylpyrazol-4-yl)-2-bromo-3-methylbutanamide (PubChem CID 60934374) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is N-(1-benzylpyrazol-4-yl)-2-bromo-3-methylbutanamide.

Molecular Properties

Compound NameN-(1-benzylpyrazol-4-yl)-2-bromo-3-methylbutanamide
PubChem CID60934374
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC NameN-(1-benzylpyrazol-4-yl)-2-bromo-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)Nc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C15H18BrN3O/c1-11(2)14(16)15(20)18-13-8-17-19(10-13)9-12-6-4-3-5-7-12/h3-8,10-11,14H,9H2,1-2H3,(H,18,20)
InChIKeyFUBSIUVUMJOBAV-UHFFFAOYSA-N
XLogP3.29
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(1-benzylpyrazol-4-yl)-2-(propan-2-ylamino)acetamide
CID 60945148
2-amino-N-(1-benzylpyrazol-4-yl)-3-methoxypropanamide
CID 81083334
2-(aminomethyl)-N-(1-benzylpyrazol-4-yl)pentanamide
CID 65229818
N-(1-benzylpyrazol-4-yl)-2-(butan-2-ylamino)acetamide
CID 60945282
1-(1-benzylpyrazol-4-yl)-3-(2-hydroxy-4-methylpentyl)urea
CID 111521189
N-(1-benzylpyrazol-4-yl)-3-chloropropanamide
CID 54867188
2-bromo-N-[1-[2-(cyclopropylamino)-2-oxoethyl]pyrazol-4-yl]-3-methylbutanamide
CID 60933891
(2R)-2-amino-N-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]propanamide;dihydrochloride
CID 119871202
N-(1-benzylpyrazol-4-yl)-1-ethylpyrazole-4-carboxamide
CID 19395795
N-(1-benzylpyrazol-4-yl)-2-(difluoromethyl)pyrazole-3-carboxamide
CID 19395890
N-(1-benzylpyrazol-4-yl)-3-propan-2-yl-1,2-oxazole-5-carboxamide
CID 134701053
1-[(1-benzylpyrazol-4-yl)amino]propan-2-ol
CID 82539768

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrazol-4-yl)-2-bromo-3-methylbutanamide?
The IUPAC name of N-(1-benzylpyrazol-4-yl)-2-bromo-3-methylbutanamide (CID 60934374) is N-(1-benzylpyrazol-4-yl)-2-bromo-3-methylbutanamide.
What is the SMILES notation for N-(1-benzylpyrazol-4-yl)-2-bromo-3-methylbutanamide?
The canonical SMILES for N-(1-benzylpyrazol-4-yl)-2-bromo-3-methylbutanamide is CC(C)C(Br)C(=O)Nc1cnn(Cc2ccccc2)c1.
What is the InChIKey of N-(1-benzylpyrazol-4-yl)-2-bromo-3-methylbutanamide?
The InChIKey is FUBSIUVUMJOBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-11(2)14(16)15(20)18-13-8-17-19(10-13)9-12-6-4-3-5-7-12/h3-8,10-11,14H,9H2,1-2H3,(H,18,20).
What are the key properties of N-(1-benzylpyrazol-4-yl)-2-bromo-3-methylbutanamide?
N-(1-benzylpyrazol-4-yl)-2-bromo-3-methylbutanamide has a molecular weight of 336.23 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrazol-4-yl)-2-bromo-3-methylbutanamide is sourced from PubChem (CID 60934374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).