2-(pentylamino)-1H-pyrazol-3-one

C8H15N3O — CID 67934212

IUPAC2-(pentylamino)-1H-pyrazol-3-one
SMILESCCCCCNn1[nH]ccc1=O
InChIInChI=1S/C8H15N3O/c1-2-3-4-6-9-11-8(12)5-7-10-11/h5,7,9-10H,2-4,6H2,1H3
InChIKeyCACONOJDUISYLZ-UHFFFAOYSA-N
MW169.23 g/mol
LogP0.91
Rot. Bonds5

About 2-(pentylamino)-1H-pyrazol-3-one

2-(pentylamino)-1H-pyrazol-3-one (PubChem CID 67934212) has the molecular formula C8H15N3O and a molecular weight of 169.23 g/mol. Its IUPAC name is 2-(pentylamino)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(pentylamino)-1H-pyrazol-3-one
PubChem CID67934212
Molecular FormulaC8H15N3O
Molecular Weight169.23 g/mol
Exact Mass169.12
IUPAC Name2-(pentylamino)-1H-pyrazol-3-one
SMILESCCCCCNn1[nH]ccc1=O
InChIInChI=1S/C8H15N3O/c1-2-3-4-6-9-11-8(12)5-7-10-11/h5,7,9-10H,2-4,6H2,1H3
InChIKeyCACONOJDUISYLZ-UHFFFAOYSA-N
XLogP0.91
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(pentylamino)-1H-pyrazol-3-one?
The IUPAC name of 2-(pentylamino)-1H-pyrazol-3-one (CID 67934212) is 2-(pentylamino)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(pentylamino)-1H-pyrazol-3-one?
The canonical SMILES for 2-(pentylamino)-1H-pyrazol-3-one is CCCCCNn1[nH]ccc1=O.
What is the InChIKey of 2-(pentylamino)-1H-pyrazol-3-one?
The InChIKey is CACONOJDUISYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O/c1-2-3-4-6-9-11-8(12)5-7-10-11/h5,7,9-10H,2-4,6H2,1H3.
What are the key properties of 2-(pentylamino)-1H-pyrazol-3-one?
2-(pentylamino)-1H-pyrazol-3-one has a molecular weight of 169.23 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pentylamino)-1H-pyrazol-3-one is sourced from PubChem (CID 67934212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).