3-(2,4-diethoxy-5-nitrophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

C16H20N4O4 — CID 110536982

IUPAC3-(2,4-diethoxy-5-nitrophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
SMILESCCOc1cc(OCC)c([N+](=O)[O-])cc1-c1n[nH]c2c1CNCC2
InChIInChI=1S/C16H20N4O4/c1-3-23-14-8-15(24-4-2)13(20(21)22)7-10(14)16-11-9-17-6-5-12(11)18-19-16/h7-8,17H,3-6,9H2,1-2H3,(H,18,19)
InChIKeyLAWWSSLHNXZVOX-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.43
Rot. Bonds6

About 3-(2,4-diethoxy-5-nitrophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

3-(2,4-diethoxy-5-nitrophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine (PubChem CID 110536982) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 3-(2,4-diethoxy-5-nitrophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name3-(2,4-diethoxy-5-nitrophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
PubChem CID110536982
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name3-(2,4-diethoxy-5-nitrophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
SMILESCCOc1cc(OCC)c([N+](=O)[O-])cc1-c1n[nH]c2c1CNCC2
InChIInChI=1S/C16H20N4O4/c1-3-23-14-8-15(24-4-2)13(20(21)22)7-10(14)16-11-9-17-6-5-12(11)18-19-16/h7-8,17H,3-6,9H2,1-2H3,(H,18,19)
InChIKeyLAWWSSLHNXZVOX-UHFFFAOYSA-N
XLogP2.43
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

5-(2,4-diethoxy-5-nitrophenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
CID 110530230
2-nitro-4-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)phenol
CID 136822369
3-(4-ethoxy-3-nitrophenyl)-5-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 110537099
3-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CID 110535854
3-(3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CID 82301056
1-(4-ethoxy-3-nitrophenyl)-2,3,4-trimethoxybenzene
CID 90953936
3-(3-bromo-4-methoxyphenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CID 110538216
3-(2,3,4-trifluorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CID 82588751
4-(2-ethoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine
CID 168896943
3-(3-ethoxy-4-methoxy-5-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene
CID 110536229
3-(2-methoxy-5-methylphenyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole
CID 83850261
1-ethoxy-4-nitro-5-(trifluoromethoxy)-2-(trifluoromethyl)benzene
CID 171003917

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-diethoxy-5-nitrophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine?
The IUPAC name of 3-(2,4-diethoxy-5-nitrophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine (CID 110536982) is 3-(2,4-diethoxy-5-nitrophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine.
What is the SMILES notation for 3-(2,4-diethoxy-5-nitrophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine?
The canonical SMILES for 3-(2,4-diethoxy-5-nitrophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine is CCOc1cc(OCC)c([N+](=O)[O-])cc1-c1n[nH]c2c1CNCC2.
What is the InChIKey of 3-(2,4-diethoxy-5-nitrophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine?
The InChIKey is LAWWSSLHNXZVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-3-23-14-8-15(24-4-2)13(20(21)22)7-10(14)16-11-9-17-6-5-12(11)18-19-16/h7-8,17H,3-6,9H2,1-2H3,(H,18,19).
What are the key properties of 3-(2,4-diethoxy-5-nitrophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine?
3-(2,4-diethoxy-5-nitrophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine has a molecular weight of 332.36 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-diethoxy-5-nitrophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 110536982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).