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

C8H14N2O — CID 66714758

IUPAC2-pentyl-1H-pyrazol-3-one
SMILESCCCCCn1[nH]ccc1=O
InChIInChI=1S/C8H14N2O/c1-2-3-4-7-10-8(11)5-6-9-10/h5-6,9H,2-4,7H2,1H3
InChIKeyVQVDHAURMPCJKR-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.37
Rot. Bonds4

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

2-pentyl-1H-pyrazol-3-one (PubChem CID 66714758) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 2-pentyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-pentyl-1H-pyrazol-3-one
PubChem CID66714758
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name2-pentyl-1H-pyrazol-3-one
SMILESCCCCCn1[nH]ccc1=O
InChIInChI=1S/C8H14N2O/c1-2-3-4-7-10-8(11)5-6-9-10/h5-6,9H,2-4,7H2,1H3
InChIKeyVQVDHAURMPCJKR-UHFFFAOYSA-N
XLogP1.37
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.37
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 2-pentyl-1H-pyrazol-3-one?
The IUPAC name of 2-pentyl-1H-pyrazol-3-one (CID 66714758) is 2-pentyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-pentyl-1H-pyrazol-3-one?
The canonical SMILES for 2-pentyl-1H-pyrazol-3-one is CCCCCn1[nH]ccc1=O.
What is the InChIKey of 2-pentyl-1H-pyrazol-3-one?
The InChIKey is VQVDHAURMPCJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O/c1-2-3-4-7-10-8(11)5-6-9-10/h5-6,9H,2-4,7H2,1H3.
What are the key properties of 2-pentyl-1H-pyrazol-3-one?
2-pentyl-1H-pyrazol-3-one has a molecular weight of 154.21 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-1H-pyrazol-3-one is sourced from PubChem (CID 66714758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).