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

C16H21FN4O3 — CID 52989144

IUPACN-[1-(2-fluorophenyl)ethyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESCC(NC(=O)C1NNC2CCC([N+](=O)[O-])CC21)c1ccccc1F
InChIInChI=1S/C16H21FN4O3/c1-9(11-4-2-3-5-13(11)17)18-16(22)15-12-8-10(21(23)24)6-7-14(12)19-20-15/h2-5,9-10,12,14-15,19-20H,6-8H2,1H3,(H,18,22)
InChIKeyBVTGUAWPPPZTFK-UHFFFAOYSA-N
MW336.37 g/mol
LogP1.29
Rot. Bonds4

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

N-[1-(2-fluorophenyl)ethyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (PubChem CID 52989144) has the molecular formula C16H21FN4O3 and a molecular weight of 336.37 g/mol. Its IUPAC name is N-[1-(2-fluorophenyl)ethyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2-fluorophenyl)ethyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
PubChem CID52989144
Molecular FormulaC16H21FN4O3
Molecular Weight336.37 g/mol
Exact Mass336.16
IUPAC NameN-[1-(2-fluorophenyl)ethyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESCC(NC(=O)C1NNC2CCC([N+](=O)[O-])CC21)c1ccccc1F
InChIInChI=1S/C16H21FN4O3/c1-9(11-4-2-3-5-13(11)17)18-16(22)15-12-8-10(21(23)24)6-7-14(12)19-20-15/h2-5,9-10,12,14-15,19-20H,6-8H2,1H3,(H,18,22)
InChIKeyBVTGUAWPPPZTFK-UHFFFAOYSA-N
XLogP1.29
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluorophenyl)ethyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The IUPAC name of N-[1-(2-fluorophenyl)ethyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (CID 52989144) is N-[1-(2-fluorophenyl)ethyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[1-(2-fluorophenyl)ethyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The canonical SMILES for N-[1-(2-fluorophenyl)ethyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is CC(NC(=O)C1NNC2CCC([N+](=O)[O-])CC21)c1ccccc1F.
What is the InChIKey of N-[1-(2-fluorophenyl)ethyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The InChIKey is BVTGUAWPPPZTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O3/c1-9(11-4-2-3-5-13(11)17)18-16(22)15-12-8-10(21(23)24)6-7-14(12)19-20-15/h2-5,9-10,12,14-15,19-20H,6-8H2,1H3,(H,18,22).
What are the key properties of N-[1-(2-fluorophenyl)ethyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
N-[1-(2-fluorophenyl)ethyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide has a molecular weight of 336.37 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluorophenyl)ethyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 52989144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).