5-cyano-3,4-dimethyl-N-[3-[(E)-prop-1-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]pyridine-2-carboxamide

C19H25N5O — CID 165436935

IUPAC5-cyano-3,4-dimethyl-N-[3-[(E)-prop-1-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]pyridine-2-carboxamide
SMILESC/C=C/C1NNC2CCC(NC(=O)c3ncc(C#N)c(C)c3C)CC12
InChIInChI=1S/C19H25N5O/c1-4-5-16-15-8-14(6-7-17(15)24-23-16)22-19(25)18-12(3)11(2)13(9-20)10-21-18/h4-5,10,14-17,23-24H,6-8H2,1-3H3,(H,22,25)/b5-4+
InChIKeyNBRIMABBMAVZNA-SNAWJCMRSA-N
MW339.44 g/mol
LogP1.89
Rot. Bonds3

About 5-cyano-3,4-dimethyl-N-[3-[(E)-prop-1-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]pyridine-2-carboxamide

5-cyano-3,4-dimethyl-N-[3-[(E)-prop-1-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]pyridine-2-carboxamide (PubChem CID 165436935) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is 5-cyano-3,4-dimethyl-N-[3-[(E)-prop-1-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-cyano-3,4-dimethyl-N-[3-[(E)-prop-1-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]pyridine-2-carboxamide
PubChem CID165436935
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name5-cyano-3,4-dimethyl-N-[3-[(E)-prop-1-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]pyridine-2-carboxamide
SMILESC/C=C/C1NNC2CCC(NC(=O)c3ncc(C#N)c(C)c3C)CC12
InChIInChI=1S/C19H25N5O/c1-4-5-16-15-8-14(6-7-17(15)24-23-16)22-19(25)18-12(3)11(2)13(9-20)10-21-18/h4-5,10,14-17,23-24H,6-8H2,1-3H3,(H,22,25)/b5-4+
InChIKeyNBRIMABBMAVZNA-SNAWJCMRSA-N
XLogP1.89
TPSA89.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-3,4-dimethyl-N-[3-[(E)-prop-1-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]pyridine-2-carboxamide?
The IUPAC name of 5-cyano-3,4-dimethyl-N-[3-[(E)-prop-1-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]pyridine-2-carboxamide (CID 165436935) is 5-cyano-3,4-dimethyl-N-[3-[(E)-prop-1-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-cyano-3,4-dimethyl-N-[3-[(E)-prop-1-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-cyano-3,4-dimethyl-N-[3-[(E)-prop-1-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]pyridine-2-carboxamide is C/C=C/C1NNC2CCC(NC(=O)c3ncc(C#N)c(C)c3C)CC12.
What is the InChIKey of 5-cyano-3,4-dimethyl-N-[3-[(E)-prop-1-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]pyridine-2-carboxamide?
The InChIKey is NBRIMABBMAVZNA-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H25N5O/c1-4-5-16-15-8-14(6-7-17(15)24-23-16)22-19(25)18-12(3)11(2)13(9-20)10-21-18/h4-5,10,14-17,23-24H,6-8H2,1-3H3,(H,22,25)/b5-4+.
What are the key properties of 5-cyano-3,4-dimethyl-N-[3-[(E)-prop-1-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]pyridine-2-carboxamide?
5-cyano-3,4-dimethyl-N-[3-[(E)-prop-1-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]pyridine-2-carboxamide has a molecular weight of 339.44 g/mol, XLogP of 1.89, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-3,4-dimethyl-N-[3-[(E)-prop-1-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]pyridine-2-carboxamide is sourced from PubChem (CID 165436935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).