3-(4-ethoxy-3-nitrophenyl)-5-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine

C17H22N4O3 — CID 110537099

IUPAC3-(4-ethoxy-3-nitrophenyl)-5-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
SMILESCCCN1CCc2[nH]nc(-c3ccc(OCC)c([N+](=O)[O-])c3)c2C1
InChIInChI=1S/C17H22N4O3/c1-3-8-20-9-7-14-13(11-20)17(19-18-14)12-5-6-16(24-4-2)15(10-12)21(22)23/h5-6,10H,3-4,7-9,11H2,1-2H3,(H,18,19)
InChIKeyOWPUVEPDZUNCBT-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.15
Rot. Bonds6

About 3-(4-ethoxy-3-nitrophenyl)-5-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine

3-(4-ethoxy-3-nitrophenyl)-5-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine (PubChem CID 110537099) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-(4-ethoxy-3-nitrophenyl)-5-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name3-(4-ethoxy-3-nitrophenyl)-5-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
PubChem CID110537099
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name3-(4-ethoxy-3-nitrophenyl)-5-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
SMILESCCCN1CCc2[nH]nc(-c3ccc(OCC)c([N+](=O)[O-])c3)c2C1
InChIInChI=1S/C17H22N4O3/c1-3-8-20-9-7-14-13(11-20)17(19-18-14)12-5-6-16(24-4-2)15(10-12)21(22)23/h5-6,10H,3-4,7-9,11H2,1-2H3,(H,18,19)
InChIKeyOWPUVEPDZUNCBT-UHFFFAOYSA-N
XLogP3.15
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.15
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-bromo-4-ethoxyphenyl)-5-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 110534816
3-(3,4-dichlorophenyl)-5-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 110538129
3-(3-chloro-4-phenylmethoxyphenyl)-5-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 110533589
3-(3-ethoxy-4-pentoxyphenyl)-5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 110536275
3-(3-propan-2-yloxyphenyl)-5-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 110538604
5-ethyl-3-(3-nitrophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 110539744
3-(4-methoxy-3-propoxyphenyl)-5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 110538538
5-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-2-methoxyphenol
CID 110539705
5-(4-methoxy-3-nitrophenyl)-3-propyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridine
CID 110530904
3-(2,4-diethoxy-5-nitrophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CID 110536982
3-(3-chloro-4-phenylmethoxyphenyl)-5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 110534516
3-(2-fluorophenyl)-5-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 110540065

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-3-nitrophenyl)-5-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The IUPAC name of 3-(4-ethoxy-3-nitrophenyl)-5-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine (CID 110537099) is 3-(4-ethoxy-3-nitrophenyl)-5-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine.
What is the SMILES notation for 3-(4-ethoxy-3-nitrophenyl)-5-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The canonical SMILES for 3-(4-ethoxy-3-nitrophenyl)-5-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine is CCCN1CCc2[nH]nc(-c3ccc(OCC)c([N+](=O)[O-])c3)c2C1.
What is the InChIKey of 3-(4-ethoxy-3-nitrophenyl)-5-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The InChIKey is OWPUVEPDZUNCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-3-8-20-9-7-14-13(11-20)17(19-18-14)12-5-6-16(24-4-2)15(10-12)21(22)23/h5-6,10H,3-4,7-9,11H2,1-2H3,(H,18,19).
What are the key properties of 3-(4-ethoxy-3-nitrophenyl)-5-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
3-(4-ethoxy-3-nitrophenyl)-5-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine has a molecular weight of 330.39 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-3-nitrophenyl)-5-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine is sourced from PubChem (CID 110537099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).