N-[1-(4-fluorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

C16H22FN3O — CID 52975427

IUPACN-[1-(4-fluorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESCC(NC(=O)C1NNC2CCCCC21)c1ccc(F)cc1
InChIInChI=1S/C16H22FN3O/c1-10(11-6-8-12(17)9-7-11)18-16(21)15-13-4-2-3-5-14(13)19-20-15/h6-10,13-15,19-20H,2-5H2,1H3,(H,18,21)
InChIKeyXRSCFUSYGUFMCG-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.04
Rot. Bonds3

About N-[1-(4-fluorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

N-[1-(4-fluorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (PubChem CID 52975427) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
PubChem CID52975427
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC NameN-[1-(4-fluorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESCC(NC(=O)C1NNC2CCCCC21)c1ccc(F)cc1
InChIInChI=1S/C16H22FN3O/c1-10(11-6-8-12(17)9-7-11)18-16(21)15-13-4-2-3-5-14(13)19-20-15/h6-10,13-15,19-20H,2-5H2,1H3,(H,18,21)
InChIKeyXRSCFUSYGUFMCG-UHFFFAOYSA-N
XLogP2.04
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[1-(4-fluorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The IUPAC name of N-[1-(4-fluorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (CID 52975427) is N-[1-(4-fluorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The canonical SMILES for N-[1-(4-fluorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is CC(NC(=O)C1NNC2CCCCC21)c1ccc(F)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The InChIKey is XRSCFUSYGUFMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O/c1-10(11-6-8-12(17)9-7-11)18-16(21)15-13-4-2-3-5-14(13)19-20-15/h6-10,13-15,19-20H,2-5H2,1H3,(H,18,21).
What are the key properties of N-[1-(4-fluorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
N-[1-(4-fluorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide has a molecular weight of 291.37 g/mol, XLogP of 2.04, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 52975427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).