4-[(4R,7S)-7-methyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzonitrile

C15H15N3 — CID 71140799

IUPAC4-[(4R,7S)-7-methyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzonitrile
SMILESC[C@H]1CC[C@H](c2ccc(C#N)cc2)c2cn[nH]c21
InChIInChI=1S/C15H15N3/c1-10-2-7-13(14-9-17-18-15(10)14)12-5-3-11(8-16)4-6-12/h3-6,9-10,13H,2,7H2,1H3,(H,17,18)/t10-,13+/m0/s1
InChIKeyVKZDCUJIUSTVLM-GXFFZTMASA-N
MW237.31 g/mol
LogP3.31
Rot. Bonds1

About 4-[(4R,7S)-7-methyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzonitrile

4-[(4R,7S)-7-methyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzonitrile (PubChem CID 71140799) has the molecular formula C15H15N3 and a molecular weight of 237.31 g/mol. Its IUPAC name is 4-[(4R,7S)-7-methyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[(4R,7S)-7-methyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzonitrile
PubChem CID71140799
Molecular FormulaC15H15N3
Molecular Weight237.31 g/mol
Exact Mass237.13
IUPAC Name4-[(4R,7S)-7-methyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzonitrile
SMILESC[C@H]1CC[C@H](c2ccc(C#N)cc2)c2cn[nH]c21
InChIInChI=1S/C15H15N3/c1-10-2-7-13(14-9-17-18-15(10)14)12-5-3-11(8-16)4-6-12/h3-6,9-10,13H,2,7H2,1H3,(H,17,18)/t10-,13+/m0/s1
InChIKeyVKZDCUJIUSTVLM-GXFFZTMASA-N
XLogP3.31
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7S)-7-methyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzonitrile?
The IUPAC name of 4-[(4R,7S)-7-methyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzonitrile (CID 71140799) is 4-[(4R,7S)-7-methyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[(4R,7S)-7-methyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzonitrile?
The canonical SMILES for 4-[(4R,7S)-7-methyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzonitrile is C[C@H]1CC[C@H](c2ccc(C#N)cc2)c2cn[nH]c21.
What is the InChIKey of 4-[(4R,7S)-7-methyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzonitrile?
The InChIKey is VKZDCUJIUSTVLM-GXFFZTMASA-N. The full InChI is InChI=1S/C15H15N3/c1-10-2-7-13(14-9-17-18-15(10)14)12-5-3-11(8-16)4-6-12/h3-6,9-10,13H,2,7H2,1H3,(H,17,18)/t10-,13+/m0/s1.
What are the key properties of 4-[(4R,7S)-7-methyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzonitrile?
4-[(4R,7S)-7-methyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzonitrile has a molecular weight of 237.31 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,7S)-7-methyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzonitrile is sourced from PubChem (CID 71140799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).