2-pentyl-4,5,6,7-tetrahydro-1H-indazol-3-one

C12H20N2O — CID 70614749

IUPAC2-pentyl-4,5,6,7-tetrahydro-1H-indazol-3-one
SMILESCCCCCn1[nH]c2c(c1=O)CCCC2
InChIInChI=1S/C12H20N2O/c1-2-3-6-9-14-12(15)10-7-4-5-8-11(10)13-14/h13H,2-9H2,1H3
InChIKeyQGVVKXDMBAZRMX-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.25
Rot. Bonds4

About 2-pentyl-4,5,6,7-tetrahydro-1H-indazol-3-one

2-pentyl-4,5,6,7-tetrahydro-1H-indazol-3-one (PubChem CID 70614749) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-pentyl-4,5,6,7-tetrahydro-1H-indazol-3-one.

Molecular Properties

Compound Name2-pentyl-4,5,6,7-tetrahydro-1H-indazol-3-one
PubChem CID70614749
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name2-pentyl-4,5,6,7-tetrahydro-1H-indazol-3-one
SMILESCCCCCn1[nH]c2c(c1=O)CCCC2
InChIInChI=1S/C12H20N2O/c1-2-3-6-9-14-12(15)10-7-4-5-8-11(10)13-14/h13H,2-9H2,1H3
InChIKeyQGVVKXDMBAZRMX-UHFFFAOYSA-N
XLogP2.25
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.25
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-4,5,6,7-tetrahydro-1H-indazol-3-one?
The IUPAC name of 2-pentyl-4,5,6,7-tetrahydro-1H-indazol-3-one (CID 70614749) is 2-pentyl-4,5,6,7-tetrahydro-1H-indazol-3-one.
What is the SMILES notation for 2-pentyl-4,5,6,7-tetrahydro-1H-indazol-3-one?
The canonical SMILES for 2-pentyl-4,5,6,7-tetrahydro-1H-indazol-3-one is CCCCCn1[nH]c2c(c1=O)CCCC2.
What is the InChIKey of 2-pentyl-4,5,6,7-tetrahydro-1H-indazol-3-one?
The InChIKey is QGVVKXDMBAZRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-2-3-6-9-14-12(15)10-7-4-5-8-11(10)13-14/h13H,2-9H2,1H3.
What are the key properties of 2-pentyl-4,5,6,7-tetrahydro-1H-indazol-3-one?
2-pentyl-4,5,6,7-tetrahydro-1H-indazol-3-one has a molecular weight of 208.30 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-4,5,6,7-tetrahydro-1H-indazol-3-one is sourced from PubChem (CID 70614749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).