3-methyl-4,5,6,7-tetrahydro-2H-indazole-4-carbonitrile

C9H11N3 — CID 84716792

IUPAC3-methyl-4,5,6,7-tetrahydro-2H-indazole-4-carbonitrile
SMILESCc1[nH]nc2c1C(C#N)CCC2
InChIInChI=1S/C9H11N3/c1-6-9-7(5-10)3-2-4-8(9)12-11-6/h7H,2-4H2,1H3,(H,11,12)
InChIKeyRVBPJTSXRNEZEX-UHFFFAOYSA-N
MW161.21 g/mol
LogP1.66
Rot. Bonds

About 3-methyl-4,5,6,7-tetrahydro-2H-indazole-4-carbonitrile

3-methyl-4,5,6,7-tetrahydro-2H-indazole-4-carbonitrile (PubChem CID 84716792) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is 3-methyl-4,5,6,7-tetrahydro-2H-indazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-4,5,6,7-tetrahydro-2H-indazole-4-carbonitrile
PubChem CID84716792
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name3-methyl-4,5,6,7-tetrahydro-2H-indazole-4-carbonitrile
SMILESCc1[nH]nc2c1C(C#N)CCC2
InChIInChI=1S/C9H11N3/c1-6-9-7(5-10)3-2-4-8(9)12-11-6/h7H,2-4H2,1H3,(H,11,12)
InChIKeyRVBPJTSXRNEZEX-UHFFFAOYSA-N
XLogP1.66
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4,5,6,7-tetrahydro-2H-indazole-4-carbonitrile?
The IUPAC name of 3-methyl-4,5,6,7-tetrahydro-2H-indazole-4-carbonitrile (CID 84716792) is 3-methyl-4,5,6,7-tetrahydro-2H-indazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-4,5,6,7-tetrahydro-2H-indazole-4-carbonitrile?
The canonical SMILES for 3-methyl-4,5,6,7-tetrahydro-2H-indazole-4-carbonitrile is Cc1[nH]nc2c1C(C#N)CCC2.
What is the InChIKey of 3-methyl-4,5,6,7-tetrahydro-2H-indazole-4-carbonitrile?
The InChIKey is RVBPJTSXRNEZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3/c1-6-9-7(5-10)3-2-4-8(9)12-11-6/h7H,2-4H2,1H3,(H,11,12).
What are the key properties of 3-methyl-4,5,6,7-tetrahydro-2H-indazole-4-carbonitrile?
3-methyl-4,5,6,7-tetrahydro-2H-indazole-4-carbonitrile has a molecular weight of 161.21 g/mol, XLogP of 1.66, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4,5,6,7-tetrahydro-2H-indazole-4-carbonitrile is sourced from PubChem (CID 84716792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).