2-pentyl-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-one

C15H24N2O — CID 70573028

IUPAC2-pentyl-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-one
SMILESC=CCn1c2c(c(=O)n1CCCCC)CCCC2
InChIInChI=1S/C15H24N2O/c1-3-5-8-12-17-15(18)13-9-6-7-10-14(13)16(17)11-4-2/h4H,2-3,5-12H2,1H3
InChIKeyRTPNQBPBTFGLIP-UHFFFAOYSA-N
MW248.37 g/mol
LogP2.90
Rot. Bonds6

About 2-pentyl-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-one

2-pentyl-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-one (PubChem CID 70573028) has the molecular formula C15H24N2O and a molecular weight of 248.37 g/mol. Its IUPAC name is 2-pentyl-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-one.

Molecular Properties

Compound Name2-pentyl-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-one
PubChem CID70573028
Molecular FormulaC15H24N2O
Molecular Weight248.37 g/mol
Exact Mass248.19
IUPAC Name2-pentyl-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-one
SMILESC=CCn1c2c(c(=O)n1CCCCC)CCCC2
InChIInChI=1S/C15H24N2O/c1-3-5-8-12-17-15(18)13-9-6-7-10-14(13)16(17)11-4-2/h4H,2-3,5-12H2,1H3
InChIKeyRTPNQBPBTFGLIP-UHFFFAOYSA-N
XLogP2.90
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 118357691
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CID 21822433
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CID 21822438
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Frequently Asked Questions

What is the IUPAC name of 2-pentyl-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-one?
The IUPAC name of 2-pentyl-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-one (CID 70573028) is 2-pentyl-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-one.
What is the SMILES notation for 2-pentyl-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-one?
The canonical SMILES for 2-pentyl-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-one is C=CCn1c2c(c(=O)n1CCCCC)CCCC2.
What is the InChIKey of 2-pentyl-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-one?
The InChIKey is RTPNQBPBTFGLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O/c1-3-5-8-12-17-15(18)13-9-6-7-10-14(13)16(17)11-4-2/h4H,2-3,5-12H2,1H3.
What are the key properties of 2-pentyl-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-one?
2-pentyl-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-one has a molecular weight of 248.37 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-one is sourced from PubChem (CID 70573028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).