3-(3-nitrophenyl)-5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine

C15H20N4O2 — CID 110539146

IUPAC3-(3-nitrophenyl)-5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
SMILESCCCN1CCC2=NNC(c3cccc([N+](=O)[O-])c3)C2C1
InChIInChI=1S/C15H20N4O2/c1-2-7-18-8-6-14-13(10-18)15(17-16-14)11-4-3-5-12(9-11)19(20)21/h3-5,9,13,15,17H,2,6-8,10H2,1H3
InChIKeyRFKPSXGQHXZJCK-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.33
Rot. Bonds4

About 3-(3-nitrophenyl)-5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine

3-(3-nitrophenyl)-5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine (PubChem CID 110539146) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name3-(3-nitrophenyl)-5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
PubChem CID110539146
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name3-(3-nitrophenyl)-5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
SMILESCCCN1CCC2=NNC(c3cccc([N+](=O)[O-])c3)C2C1
InChIInChI=1S/C15H20N4O2/c1-2-7-18-8-6-14-13(10-18)15(17-16-14)11-4-3-5-12(9-11)19(20)21/h3-5,9,13,15,17H,2,6-8,10H2,1H3
InChIKeyRFKPSXGQHXZJCK-UHFFFAOYSA-N
XLogP2.33
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.33
H-Bond Donors ≤ 51
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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Related Compounds

3-(3-propan-2-yloxyphenyl)-5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110538506
4-(5-benzyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)-2-nitrophenol
CID 110535684
3-(3-chloro-4-phenylmethoxyphenyl)-5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110534365
(3R,3aR,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole
CID 7470480
3-(2,4-dimethoxyphenyl)-5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110539102
3-(3,5-dichloro-4-propan-2-yloxyphenyl)-5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110535383
5-methyl-2-(3-nitrophenyl)-3-propylimidazolidin-4-one
CID 115282118
1-[3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-5-propyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-yl]ethanone
CID 2828281
1-(2-ethylsulfonylcyclopropyl)-3-nitrobenzene
CID 102548755
2-(3-nitrophenyl)-1-pentylimidazolidin-4-one
CID 84599243
5-methyl-2-(3-nitrophenyl)-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 752736
1-ethyl-4-[2-(3-nitrophenyl)ethyl]piperazine
CID 171509282

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine?
The IUPAC name of 3-(3-nitrophenyl)-5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine (CID 110539146) is 3-(3-nitrophenyl)-5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine.
What is the SMILES notation for 3-(3-nitrophenyl)-5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine?
The canonical SMILES for 3-(3-nitrophenyl)-5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine is CCCN1CCC2=NNC(c3cccc([N+](=O)[O-])c3)C2C1.
What is the InChIKey of 3-(3-nitrophenyl)-5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine?
The InChIKey is RFKPSXGQHXZJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-2-7-18-8-6-14-13(10-18)15(17-16-14)11-4-3-5-12(9-11)19(20)21/h3-5,9,13,15,17H,2,6-8,10H2,1H3.
What are the key properties of 3-(3-nitrophenyl)-5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine?
3-(3-nitrophenyl)-5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine has a molecular weight of 288.35 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine is sourced from PubChem (CID 110539146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).