N-(4-cyano-1-methylpyrazol-3-yl)octanamide

C13H20N4O — CID 112696255

IUPACN-(4-cyano-1-methylpyrazol-3-yl)octanamide
SMILESCCCCCCCC(=O)Nc1nn(C)cc1C#N
InChIInChI=1S/C13H20N4O/c1-3-4-5-6-7-8-12(18)15-13-11(9-14)10-17(2)16-13/h10H,3-8H2,1-2H3,(H,15,16,18)
InChIKeyXVPBQKGXNXHYMU-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.59
Rot. Bonds7

About N-(4-cyano-1-methylpyrazol-3-yl)octanamide

N-(4-cyano-1-methylpyrazol-3-yl)octanamide (PubChem CID 112696255) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is N-(4-cyano-1-methylpyrazol-3-yl)octanamide.

Molecular Properties

Compound NameN-(4-cyano-1-methylpyrazol-3-yl)octanamide
PubChem CID112696255
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC NameN-(4-cyano-1-methylpyrazol-3-yl)octanamide
SMILESCCCCCCCC(=O)Nc1nn(C)cc1C#N
InChIInChI=1S/C13H20N4O/c1-3-4-5-6-7-8-12(18)15-13-11(9-14)10-17(2)16-13/h10H,3-8H2,1-2H3,(H,15,16,18)
InChIKeyXVPBQKGXNXHYMU-UHFFFAOYSA-N
XLogP2.59
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-cyano-1-methylpyrazol-3-yl)heptanamide
CID 114752737
N-(4-cyano-1-methylpyrazol-3-yl)-2-propoxyacetamide
CID 107938878
N-(4-cyano-1-methylpyrazol-3-yl)-4-ethylbenzamide
CID 115672371
N-(4-cyano-1-methylpyrazol-3-yl)cyclopentanecarboxamide
CID 112696251
N-(4-cyano-1-methylpyrazol-3-yl)naphthalene-1-carboxamide
CID 104593170
3-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-5-fluorobenzamide
CID 112696256
N-(4-cyano-1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 115672352
N-(4-cyano-1-methylpyrazol-3-yl)-2,4,5-trimethylfuran-3-carboxamide
CID 104593061
N-(4-cyano-1-methylpyrazol-3-yl)-4-pentoxybenzenesulfonamide
CID 127266514
N-(4-cyano-1-methylpyrazol-3-yl)-2-methyl-1,3-thiazole-5-carboxamide
CID 113248158
1-(4-cyano-1-methylpyrazol-3-yl)-3-(3,4-dichlorophenyl)urea
CID 104593247
1-(1,3-dimethylpyrazol-4-yl)decane-1,3-dione
CID 65197297

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-1-methylpyrazol-3-yl)octanamide?
The IUPAC name of N-(4-cyano-1-methylpyrazol-3-yl)octanamide (CID 112696255) is N-(4-cyano-1-methylpyrazol-3-yl)octanamide.
What is the SMILES notation for N-(4-cyano-1-methylpyrazol-3-yl)octanamide?
The canonical SMILES for N-(4-cyano-1-methylpyrazol-3-yl)octanamide is CCCCCCCC(=O)Nc1nn(C)cc1C#N.
What is the InChIKey of N-(4-cyano-1-methylpyrazol-3-yl)octanamide?
The InChIKey is XVPBQKGXNXHYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-3-4-5-6-7-8-12(18)15-13-11(9-14)10-17(2)16-13/h10H,3-8H2,1-2H3,(H,15,16,18).
What are the key properties of N-(4-cyano-1-methylpyrazol-3-yl)octanamide?
N-(4-cyano-1-methylpyrazol-3-yl)octanamide has a molecular weight of 248.33 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-1-methylpyrazol-3-yl)octanamide is sourced from PubChem (CID 112696255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).