3-cyano-N-(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-2-propan-2-ylbenzamide

C19H26N4O — CID 165436971

IUPAC3-cyano-N-(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-2-propan-2-ylbenzamide
SMILESCC(C)c1c(C#N)cccc1C(=O)NC1CCC2NNC(C)C2C1
InChIInChI=1S/C19H26N4O/c1-11(2)18-13(10-20)5-4-6-15(18)19(24)21-14-7-8-17-16(9-14)12(3)22-23-17/h4-6,11-12,14,16-17,22-23H,7-9H2,1-3H3,(H,21,24)
InChIKeyALBAWWFMWYIZGY-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.45
Rot. Bonds3

About 3-cyano-N-(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-2-propan-2-ylbenzamide

3-cyano-N-(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-2-propan-2-ylbenzamide (PubChem CID 165436971) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is 3-cyano-N-(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-2-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-cyano-N-(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-2-propan-2-ylbenzamide
PubChem CID165436971
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name3-cyano-N-(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-2-propan-2-ylbenzamide
SMILESCC(C)c1c(C#N)cccc1C(=O)NC1CCC2NNC(C)C2C1
InChIInChI=1S/C19H26N4O/c1-11(2)18-13(10-20)5-4-6-15(18)19(24)21-14-7-8-17-16(9-14)12(3)22-23-17/h4-6,11-12,14,16-17,22-23H,7-9H2,1-3H3,(H,21,24)
InChIKeyALBAWWFMWYIZGY-UHFFFAOYSA-N
XLogP2.45
TPSA76.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-2-propan-2-ylbenzamide?
The IUPAC name of 3-cyano-N-(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-2-propan-2-ylbenzamide (CID 165436971) is 3-cyano-N-(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-2-propan-2-ylbenzamide.
What is the SMILES notation for 3-cyano-N-(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-2-propan-2-ylbenzamide?
The canonical SMILES for 3-cyano-N-(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-2-propan-2-ylbenzamide is CC(C)c1c(C#N)cccc1C(=O)NC1CCC2NNC(C)C2C1.
What is the InChIKey of 3-cyano-N-(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-2-propan-2-ylbenzamide?
The InChIKey is ALBAWWFMWYIZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O/c1-11(2)18-13(10-20)5-4-6-15(18)19(24)21-14-7-8-17-16(9-14)12(3)22-23-17/h4-6,11-12,14,16-17,22-23H,7-9H2,1-3H3,(H,21,24).
What are the key properties of 3-cyano-N-(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-2-propan-2-ylbenzamide?
3-cyano-N-(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-2-propan-2-ylbenzamide has a molecular weight of 326.44 g/mol, XLogP of 2.45, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-2-propan-2-ylbenzamide is sourced from PubChem (CID 165436971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).