6-methyl-2-pentyl-1,3,3a,7a-tetrahydroindazole-3-carbonitrile

C14H21N3 — CID 70630029

IUPAC6-methyl-2-pentyl-1,3,3a,7a-tetrahydroindazole-3-carbonitrile
SMILESCCCCCN1NC2C=C(C)C=CC2C1C#N
InChIInChI=1S/C14H21N3/c1-3-4-5-8-17-14(10-15)12-7-6-11(2)9-13(12)16-17/h6-7,9,12-14,16H,3-5,8H2,1-2H3
InChIKeyZQYLYBIRDOGIOK-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.39
Rot. Bonds4

About 6-methyl-2-pentyl-1,3,3a,7a-tetrahydroindazole-3-carbonitrile

6-methyl-2-pentyl-1,3,3a,7a-tetrahydroindazole-3-carbonitrile (PubChem CID 70630029) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 6-methyl-2-pentyl-1,3,3a,7a-tetrahydroindazole-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-pentyl-1,3,3a,7a-tetrahydroindazole-3-carbonitrile
PubChem CID70630029
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name6-methyl-2-pentyl-1,3,3a,7a-tetrahydroindazole-3-carbonitrile
SMILESCCCCCN1NC2C=C(C)C=CC2C1C#N
InChIInChI=1S/C14H21N3/c1-3-4-5-8-17-14(10-15)12-7-6-11(2)9-13(12)16-17/h6-7,9,12-14,16H,3-5,8H2,1-2H3
InChIKeyZQYLYBIRDOGIOK-UHFFFAOYSA-N
XLogP2.39
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
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 6-methyl-2-pentyl-1,3,3a,7a-tetrahydroindazole-3-carbonitrile?
The IUPAC name of 6-methyl-2-pentyl-1,3,3a,7a-tetrahydroindazole-3-carbonitrile (CID 70630029) is 6-methyl-2-pentyl-1,3,3a,7a-tetrahydroindazole-3-carbonitrile.
What is the SMILES notation for 6-methyl-2-pentyl-1,3,3a,7a-tetrahydroindazole-3-carbonitrile?
The canonical SMILES for 6-methyl-2-pentyl-1,3,3a,7a-tetrahydroindazole-3-carbonitrile is CCCCCN1NC2C=C(C)C=CC2C1C#N.
What is the InChIKey of 6-methyl-2-pentyl-1,3,3a,7a-tetrahydroindazole-3-carbonitrile?
The InChIKey is ZQYLYBIRDOGIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-3-4-5-8-17-14(10-15)12-7-6-11(2)9-13(12)16-17/h6-7,9,12-14,16H,3-5,8H2,1-2H3.
What are the key properties of 6-methyl-2-pentyl-1,3,3a,7a-tetrahydroindazole-3-carbonitrile?
6-methyl-2-pentyl-1,3,3a,7a-tetrahydroindazole-3-carbonitrile has a molecular weight of 231.34 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-pentyl-1,3,3a,7a-tetrahydroindazole-3-carbonitrile is sourced from PubChem (CID 70630029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).