2-hexyl-5-pentylpyrazolo[4,3-c]quinolin-3-one

C21H29N3O — CID 118577936

IUPAC2-hexyl-5-pentylpyrazolo[4,3-c]quinolin-3-one
SMILESCCCCCCn1nc2c3ccccc3n(CCCCC)cc-2c1=O
InChIInChI=1S/C21H29N3O/c1-3-5-7-11-15-24-21(25)18-16-23(14-10-6-4-2)19-13-9-8-12-17(19)20(18)22-24/h8-9,12-13,16H,3-7,10-11,14-15H2,1-2H3
InChIKeyMZGZEDAVTPZWOL-UHFFFAOYSA-N
MW339.48 g/mol
LogP5.07
Rot. Bonds9

About 2-hexyl-5-pentylpyrazolo[4,3-c]quinolin-3-one

2-hexyl-5-pentylpyrazolo[4,3-c]quinolin-3-one (PubChem CID 118577936) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is 2-hexyl-5-pentylpyrazolo[4,3-c]quinolin-3-one.

Molecular Properties

Compound Name2-hexyl-5-pentylpyrazolo[4,3-c]quinolin-3-one
PubChem CID118577936
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name2-hexyl-5-pentylpyrazolo[4,3-c]quinolin-3-one
SMILESCCCCCCn1nc2c3ccccc3n(CCCCC)cc-2c1=O
InChIInChI=1S/C21H29N3O/c1-3-5-7-11-15-24-21(25)18-16-23(14-10-6-4-2)19-13-9-8-12-17(19)20(18)22-24/h8-9,12-13,16H,3-7,10-11,14-15H2,1-2H3
InChIKeyMZGZEDAVTPZWOL-UHFFFAOYSA-N
XLogP5.07
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.48
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-hexyl-5-pentylpyrazolo[4,3-c]quinolin-3-one?
The IUPAC name of 2-hexyl-5-pentylpyrazolo[4,3-c]quinolin-3-one (CID 118577936) is 2-hexyl-5-pentylpyrazolo[4,3-c]quinolin-3-one.
What is the SMILES notation for 2-hexyl-5-pentylpyrazolo[4,3-c]quinolin-3-one?
The canonical SMILES for 2-hexyl-5-pentylpyrazolo[4,3-c]quinolin-3-one is CCCCCCn1nc2c3ccccc3n(CCCCC)cc-2c1=O.
What is the InChIKey of 2-hexyl-5-pentylpyrazolo[4,3-c]quinolin-3-one?
The InChIKey is MZGZEDAVTPZWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O/c1-3-5-7-11-15-24-21(25)18-16-23(14-10-6-4-2)19-13-9-8-12-17(19)20(18)22-24/h8-9,12-13,16H,3-7,10-11,14-15H2,1-2H3.
What are the key properties of 2-hexyl-5-pentylpyrazolo[4,3-c]quinolin-3-one?
2-hexyl-5-pentylpyrazolo[4,3-c]quinolin-3-one has a molecular weight of 339.48 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-5-pentylpyrazolo[4,3-c]quinolin-3-one is sourced from PubChem (CID 118577936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).