3-methyl-2-pentyl-1H-pyrazol-5-one

C9H16N2O — CID 66910048

IUPAC3-methyl-2-pentyl-1H-pyrazol-5-one
SMILESCCCCCn1[nH]c(=O)cc1C
InChIInChI=1S/C9H16N2O/c1-3-4-5-6-11-8(2)7-9(12)10-11/h7H,3-6H2,1-2H3,(H,10,12)
InChIKeyNVVXVQVZMUTTPJ-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.68
Rot. Bonds4

About 3-methyl-2-pentyl-1H-pyrazol-5-one

3-methyl-2-pentyl-1H-pyrazol-5-one (PubChem CID 66910048) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-methyl-2-pentyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-methyl-2-pentyl-1H-pyrazol-5-one
PubChem CID66910048
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name3-methyl-2-pentyl-1H-pyrazol-5-one
SMILESCCCCCn1[nH]c(=O)cc1C
InChIInChI=1S/C9H16N2O/c1-3-4-5-6-11-8(2)7-9(12)10-11/h7H,3-6H2,1-2H3,(H,10,12)
InChIKeyNVVXVQVZMUTTPJ-UHFFFAOYSA-N
XLogP1.68
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-methyl-2-pentyl-1H-pyrazol-5-one?
The IUPAC name of 3-methyl-2-pentyl-1H-pyrazol-5-one (CID 66910048) is 3-methyl-2-pentyl-1H-pyrazol-5-one.
What is the SMILES notation for 3-methyl-2-pentyl-1H-pyrazol-5-one?
The canonical SMILES for 3-methyl-2-pentyl-1H-pyrazol-5-one is CCCCCn1[nH]c(=O)cc1C.
What is the InChIKey of 3-methyl-2-pentyl-1H-pyrazol-5-one?
The InChIKey is NVVXVQVZMUTTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-3-4-5-6-11-8(2)7-9(12)10-11/h7H,3-6H2,1-2H3,(H,10,12).
What are the key properties of 3-methyl-2-pentyl-1H-pyrazol-5-one?
3-methyl-2-pentyl-1H-pyrazol-5-one has a molecular weight of 168.24 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-pentyl-1H-pyrazol-5-one is sourced from PubChem (CID 66910048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).