2-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)hexanamide

C17H22BrN3O2 — CID 110839502

IUPAC2-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)hexanamide
SMILESCCCCC(Br)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C17H22BrN3O2/c1-4-5-11-14(18)16(22)19-15-12(2)20(3)21(17(15)23)13-9-7-6-8-10-13/h6-10,14H,4-5,11H2,1-3H3,(H,19,22)
InChIKeyOMKHGHIKCHHNFW-UHFFFAOYSA-N
MW380.29 g/mol
LogP3.38
Rot. Bonds6

About 2-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)hexanamide

2-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)hexanamide (PubChem CID 110839502) has the molecular formula C17H22BrN3O2 and a molecular weight of 380.29 g/mol. Its IUPAC name is 2-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)hexanamide.

Molecular Properties

Compound Name2-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)hexanamide
PubChem CID110839502
Molecular FormulaC17H22BrN3O2
Molecular Weight380.29 g/mol
Exact Mass379.09
IUPAC Name2-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)hexanamide
SMILESCCCCC(Br)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C17H22BrN3O2/c1-4-5-11-14(18)16(22)19-15-12(2)20(3)21(17(15)23)13-9-7-6-8-10-13/h6-10,14H,4-5,11H2,1-3H3,(H,19,22)
InChIKeyOMKHGHIKCHHNFW-UHFFFAOYSA-N
XLogP3.38
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)pentanamide
CID 119261464
2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 4583375
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)dodecanamide
CID 4117225
2-[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetic acid
CID 2125351
2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylbutanamide
CID 3047143
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methoxy-2-phenylacetamide
CID 40612688
(2S)-2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylsulfanylbutanamide
CID 119261454
(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-phenyl-2-phenylsulfanylacetamide
CID 1221916
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(2-methylphenyl)methylsulfanyl]propanamide
CID 7654865
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfanylbutanamide
CID 23801450
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
1,5-dimethyl-4-(octylamino)-2-phenylpyrazol-3-one
CID 110823818

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)hexanamide?
The IUPAC name of 2-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)hexanamide (CID 110839502) is 2-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)hexanamide.
What is the SMILES notation for 2-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)hexanamide?
The canonical SMILES for 2-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)hexanamide is CCCCC(Br)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 2-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)hexanamide?
The InChIKey is OMKHGHIKCHHNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O2/c1-4-5-11-14(18)16(22)19-15-12(2)20(3)21(17(15)23)13-9-7-6-8-10-13/h6-10,14H,4-5,11H2,1-3H3,(H,19,22).
What are the key properties of 2-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)hexanamide?
2-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)hexanamide has a molecular weight of 380.29 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)hexanamide is sourced from PubChem (CID 110839502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).