3-(4-ethoxy-3-methoxy-5-nitrophenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine

C15H20N4O4 — CID 110537589

IUPAC3-(4-ethoxy-3-methoxy-5-nitrophenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine
SMILESCCOc1c(OC)cc(C2NN=C3CCNCC32)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N4O4/c1-3-23-15-12(19(20)21)6-9(7-13(15)22-2)14-10-8-16-5-4-11(10)17-18-14/h6-7,10,14,16,18H,3-5,8H2,1-2H3
InChIKeyAWUGMRLXLKSJHP-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.61
Rot. Bonds5

About 3-(4-ethoxy-3-methoxy-5-nitrophenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine

3-(4-ethoxy-3-methoxy-5-nitrophenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine (PubChem CID 110537589) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is 3-(4-ethoxy-3-methoxy-5-nitrophenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name3-(4-ethoxy-3-methoxy-5-nitrophenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine
PubChem CID110537589
Molecular FormulaC15H20N4O4
Molecular Weight320.35 g/mol
Exact Mass320.15
IUPAC Name3-(4-ethoxy-3-methoxy-5-nitrophenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine
SMILESCCOc1c(OC)cc(C2NN=C3CCNCC32)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N4O4/c1-3-23-15-12(19(20)21)6-9(7-13(15)22-2)14-10-8-16-5-4-11(10)17-18-14/h6-7,10,14,16,18H,3-5,8H2,1-2H3
InChIKeyAWUGMRLXLKSJHP-UHFFFAOYSA-N
XLogP1.61
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxy-5-nitrophenyl]-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine
CID 110531843
3-(4-ethoxy-3-methoxy-5-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
CID 110536092
3-(4-ethoxy-3,5-dimethoxyphenyl)-5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110537640
3-(3-methoxy-4-propoxyphenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine
CID 110539094
4-(3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridin-3-yl)-2-ethoxyphenol
CID 110539997
3-(4-hexoxy-3-methoxyphenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine
CID 110537027
3-(3-ethoxy-4-methoxy-5-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
CID 110536097
3-(2,4,5-trimethoxyphenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine
CID 110539018
5-benzyl-3-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110531083
1-(4-ethoxy-3-methoxy-5-nitrophenyl)propan-1-one
CID 112720297
1-[3-(4-ethoxy-3-methoxy-5-nitrophenyl)propyl]piperazine
CID 112720291
(5R,6R)-5-nitro-6-(3,4,5-trimethoxyphenyl)piperidin-2-one
CID 674181

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-3-methoxy-5-nitrophenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine?
The IUPAC name of 3-(4-ethoxy-3-methoxy-5-nitrophenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine (CID 110537589) is 3-(4-ethoxy-3-methoxy-5-nitrophenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine.
What is the SMILES notation for 3-(4-ethoxy-3-methoxy-5-nitrophenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine?
The canonical SMILES for 3-(4-ethoxy-3-methoxy-5-nitrophenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine is CCOc1c(OC)cc(C2NN=C3CCNCC32)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-ethoxy-3-methoxy-5-nitrophenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine?
The InChIKey is AWUGMRLXLKSJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4/c1-3-23-15-12(19(20)21)6-9(7-13(15)22-2)14-10-8-16-5-4-11(10)17-18-14/h6-7,10,14,16,18H,3-5,8H2,1-2H3.
What are the key properties of 3-(4-ethoxy-3-methoxy-5-nitrophenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine?
3-(4-ethoxy-3-methoxy-5-nitrophenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine has a molecular weight of 320.35 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-3-methoxy-5-nitrophenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 110537589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).