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

C14H19N3O — CID 69175650

IUPAC5-(pentylamino)-2-phenyl-1H-pyrazol-3-one
SMILESCCCCCNc1cc(=O)n(-c2ccccc2)[nH]1
InChIInChI=1S/C14H19N3O/c1-2-3-7-10-15-13-11-14(18)17(16-13)12-8-5-4-6-9-12/h4-6,8-9,11,15-16H,2-3,7,10H2,1H3
InChIKeyYCYPBBUCTVHYGE-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.77
Rot. Bonds6

About 5-(pentylamino)-2-phenyl-1H-pyrazol-3-one

5-(pentylamino)-2-phenyl-1H-pyrazol-3-one (PubChem CID 69175650) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 5-(pentylamino)-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(pentylamino)-2-phenyl-1H-pyrazol-3-one
PubChem CID69175650
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name5-(pentylamino)-2-phenyl-1H-pyrazol-3-one
SMILESCCCCCNc1cc(=O)n(-c2ccccc2)[nH]1
InChIInChI=1S/C14H19N3O/c1-2-3-7-10-15-13-11-14(18)17(16-13)12-8-5-4-6-9-12/h4-6,8-9,11,15-16H,2-3,7,10H2,1H3
InChIKeyYCYPBBUCTVHYGE-UHFFFAOYSA-N
XLogP2.77
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.77
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 5-(pentylamino)-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 5-(pentylamino)-2-phenyl-1H-pyrazol-3-one (CID 69175650) is 5-(pentylamino)-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-(pentylamino)-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 5-(pentylamino)-2-phenyl-1H-pyrazol-3-one is CCCCCNc1cc(=O)n(-c2ccccc2)[nH]1.
What is the InChIKey of 5-(pentylamino)-2-phenyl-1H-pyrazol-3-one?
The InChIKey is YCYPBBUCTVHYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-2-3-7-10-15-13-11-14(18)17(16-13)12-8-5-4-6-9-12/h4-6,8-9,11,15-16H,2-3,7,10H2,1H3.
What are the key properties of 5-(pentylamino)-2-phenyl-1H-pyrazol-3-one?
5-(pentylamino)-2-phenyl-1H-pyrazol-3-one has a molecular weight of 245.33 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pentylamino)-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 69175650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).