5-(methylaminomethyl)-2-(2-methylpropyl)-1H-pyrazol-3-one

C9H17N3O — CID 83876292

IUPAC5-(methylaminomethyl)-2-(2-methylpropyl)-1H-pyrazol-3-one
SMILESCNCc1cc(=O)n(CC(C)C)[nH]1
InChIInChI=1S/C9H17N3O/c1-7(2)6-12-9(13)4-8(11-12)5-10-3/h4,7,10-11H,5-6H2,1-3H3
InChIKeyYSSCWYHRJWTPKC-UHFFFAOYSA-N
MW183.25 g/mol
LogP0.55
Rot. Bonds4

About 5-(methylaminomethyl)-2-(2-methylpropyl)-1H-pyrazol-3-one

5-(methylaminomethyl)-2-(2-methylpropyl)-1H-pyrazol-3-one (PubChem CID 83876292) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 5-(methylaminomethyl)-2-(2-methylpropyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(methylaminomethyl)-2-(2-methylpropyl)-1H-pyrazol-3-one
PubChem CID83876292
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name5-(methylaminomethyl)-2-(2-methylpropyl)-1H-pyrazol-3-one
SMILESCNCc1cc(=O)n(CC(C)C)[nH]1
InChIInChI=1S/C9H17N3O/c1-7(2)6-12-9(13)4-8(11-12)5-10-3/h4,7,10-11H,5-6H2,1-3H3
InChIKeyYSSCWYHRJWTPKC-UHFFFAOYSA-N
XLogP0.55
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(methylaminomethyl)-2-(2-methylpropyl)-1H-pyrazol-3-one?
The IUPAC name of 5-(methylaminomethyl)-2-(2-methylpropyl)-1H-pyrazol-3-one (CID 83876292) is 5-(methylaminomethyl)-2-(2-methylpropyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-(methylaminomethyl)-2-(2-methylpropyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-(methylaminomethyl)-2-(2-methylpropyl)-1H-pyrazol-3-one is CNCc1cc(=O)n(CC(C)C)[nH]1.
What is the InChIKey of 5-(methylaminomethyl)-2-(2-methylpropyl)-1H-pyrazol-3-one?
The InChIKey is YSSCWYHRJWTPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-7(2)6-12-9(13)4-8(11-12)5-10-3/h4,7,10-11H,5-6H2,1-3H3.
What are the key properties of 5-(methylaminomethyl)-2-(2-methylpropyl)-1H-pyrazol-3-one?
5-(methylaminomethyl)-2-(2-methylpropyl)-1H-pyrazol-3-one has a molecular weight of 183.25 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylaminomethyl)-2-(2-methylpropyl)-1H-pyrazol-3-one is sourced from PubChem (CID 83876292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).