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

C13H22N2O — CID 70631093

IUPAC6-methyl-2-pentyl-4,5,6,7-tetrahydro-1H-indazol-3-one
SMILESCCCCCn1[nH]c2c(c1=O)CCC(C)C2
InChIInChI=1S/C13H22N2O/c1-3-4-5-8-15-13(16)11-7-6-10(2)9-12(11)14-15/h10,14H,3-9H2,1-2H3
InChIKeyPMFHWJFWQSAYMT-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.49
Rot. Bonds4

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

6-methyl-2-pentyl-4,5,6,7-tetrahydro-1H-indazol-3-one (PubChem CID 70631093) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 6-methyl-2-pentyl-4,5,6,7-tetrahydro-1H-indazol-3-one.

Molecular Properties

Compound Name6-methyl-2-pentyl-4,5,6,7-tetrahydro-1H-indazol-3-one
PubChem CID70631093
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name6-methyl-2-pentyl-4,5,6,7-tetrahydro-1H-indazol-3-one
SMILESCCCCCn1[nH]c2c(c1=O)CCC(C)C2
InChIInChI=1S/C13H22N2O/c1-3-4-5-8-15-13(16)11-7-6-10(2)9-12(11)14-15/h10,14H,3-9H2,1-2H3
InChIKeyPMFHWJFWQSAYMT-UHFFFAOYSA-N
XLogP2.49
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.49
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 6-methyl-2-pentyl-4,5,6,7-tetrahydro-1H-indazol-3-one?
The IUPAC name of 6-methyl-2-pentyl-4,5,6,7-tetrahydro-1H-indazol-3-one (CID 70631093) is 6-methyl-2-pentyl-4,5,6,7-tetrahydro-1H-indazol-3-one.
What is the SMILES notation for 6-methyl-2-pentyl-4,5,6,7-tetrahydro-1H-indazol-3-one?
The canonical SMILES for 6-methyl-2-pentyl-4,5,6,7-tetrahydro-1H-indazol-3-one is CCCCCn1[nH]c2c(c1=O)CCC(C)C2.
What is the InChIKey of 6-methyl-2-pentyl-4,5,6,7-tetrahydro-1H-indazol-3-one?
The InChIKey is PMFHWJFWQSAYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-3-4-5-8-15-13(16)11-7-6-10(2)9-12(11)14-15/h10,14H,3-9H2,1-2H3.
What are the key properties of 6-methyl-2-pentyl-4,5,6,7-tetrahydro-1H-indazol-3-one?
6-methyl-2-pentyl-4,5,6,7-tetrahydro-1H-indazol-3-one has a molecular weight of 222.33 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-pentyl-4,5,6,7-tetrahydro-1H-indazol-3-one is sourced from PubChem (CID 70631093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).