4-[[5-(dimethylamino)-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-N-methylbutanamide

C16H31N5O — CID 56822609

IUPAC4-[[5-(dimethylamino)-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-N-methylbutanamide
SMILESCNC(=O)CCCNCc1c(C)nn(CC(C)C)c1N(C)C
InChIInChI=1S/C16H31N5O/c1-12(2)11-21-16(20(5)6)14(13(3)19-21)10-18-9-7-8-15(22)17-4/h12,18H,7-11H2,1-6H3,(H,17,22)
InChIKeyDWDXGENZWHHFKY-UHFFFAOYSA-N
MW309.46 g/mol
LogP1.53
Rot. Bonds9

About 4-[[5-(dimethylamino)-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-N-methylbutanamide

4-[[5-(dimethylamino)-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-N-methylbutanamide (PubChem CID 56822609) has the molecular formula C16H31N5O and a molecular weight of 309.46 g/mol. Its IUPAC name is 4-[[5-(dimethylamino)-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-N-methylbutanamide.

Molecular Properties

Compound Name4-[[5-(dimethylamino)-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-N-methylbutanamide
PubChem CID56822609
Molecular FormulaC16H31N5O
Molecular Weight309.46 g/mol
Exact Mass309.25
IUPAC Name4-[[5-(dimethylamino)-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-N-methylbutanamide
SMILESCNC(=O)CCCNCc1c(C)nn(CC(C)C)c1N(C)C
InChIInChI=1S/C16H31N5O/c1-12(2)11-21-16(20(5)6)14(13(3)19-21)10-18-9-7-8-15(22)17-4/h12,18H,7-11H2,1-6H3,(H,17,22)
InChIKeyDWDXGENZWHHFKY-UHFFFAOYSA-N
XLogP1.53
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(dimethylamino)-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-N-methylbutanamide?
The IUPAC name of 4-[[5-(dimethylamino)-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-N-methylbutanamide (CID 56822609) is 4-[[5-(dimethylamino)-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-N-methylbutanamide.
What is the SMILES notation for 4-[[5-(dimethylamino)-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-N-methylbutanamide?
The canonical SMILES for 4-[[5-(dimethylamino)-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-N-methylbutanamide is CNC(=O)CCCNCc1c(C)nn(CC(C)C)c1N(C)C.
What is the InChIKey of 4-[[5-(dimethylamino)-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-N-methylbutanamide?
The InChIKey is DWDXGENZWHHFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O/c1-12(2)11-21-16(20(5)6)14(13(3)19-21)10-18-9-7-8-15(22)17-4/h12,18H,7-11H2,1-6H3,(H,17,22).
What are the key properties of 4-[[5-(dimethylamino)-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-N-methylbutanamide?
4-[[5-(dimethylamino)-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-N-methylbutanamide has a molecular weight of 309.46 g/mol, XLogP of 1.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(dimethylamino)-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]-N-methylbutanamide is sourced from PubChem (CID 56822609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).