5-benzyl-3-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine

C23H28N4O4 — CID 110531083

IUPAC5-benzyl-3-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
SMILESCOc1cc(C2NN=C3CCN(Cc4ccccc4)CC32)cc([N+](=O)[O-])c1OC(C)C
InChIInChI=1S/C23H28N4O4/c1-15(2)31-23-20(27(28)29)11-17(12-21(23)30-3)22-18-14-26(10-9-19(18)24-25-22)13-16-7-5-4-6-8-16/h4-8,11-12,15,18,22,25H,9-10,13-14H2,1-3H3
InChIKeySQFUVOHYRVHJSE-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.91
Rot. Bonds7

About 5-benzyl-3-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine

5-benzyl-3-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine (PubChem CID 110531083) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 5-benzyl-3-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name5-benzyl-3-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
PubChem CID110531083
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name5-benzyl-3-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
SMILESCOc1cc(C2NN=C3CCN(Cc4ccccc4)CC32)cc([N+](=O)[O-])c1OC(C)C
InChIInChI=1S/C23H28N4O4/c1-15(2)31-23-20(27(28)29)11-17(12-21(23)30-3)22-18-14-26(10-9-19(18)24-25-22)13-16-7-5-4-6-8-16/h4-8,11-12,15,18,22,25H,9-10,13-14H2,1-3H3
InChIKeySQFUVOHYRVHJSE-UHFFFAOYSA-N
XLogP3.91
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
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

5-benzyl-3-(3,4,5-trimethoxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110533658
4-(5-benzyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)-2-nitrophenol
CID 110535684
5-benzyl-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110532453
5-benzyl-3-(4-chlorophenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110537338
3-(3,5-dichloro-4-propan-2-yloxyphenyl)-5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110535383
3-(4-ethoxy-3-methoxy-5-nitrophenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine
CID 110537589
3-(4-ethoxy-3,5-dimethoxyphenyl)-5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110537640
3-(3-ethoxy-4-methoxyphenyl)-5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110538410
3-(3-propan-2-yloxyphenyl)-5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110538506
2-chloro-4-(5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)-6-methoxyphenol
CID 110538142
3-(3-nitrophenyl)-5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110539146
3-(3-chloro-4-phenylmethoxyphenyl)-5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110534365

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine?
The IUPAC name of 5-benzyl-3-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine (CID 110531083) is 5-benzyl-3-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine.
What is the SMILES notation for 5-benzyl-3-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine?
The canonical SMILES for 5-benzyl-3-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine is COc1cc(C2NN=C3CCN(Cc4ccccc4)CC32)cc([N+](=O)[O-])c1OC(C)C.
What is the InChIKey of 5-benzyl-3-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine?
The InChIKey is SQFUVOHYRVHJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-15(2)31-23-20(27(28)29)11-17(12-21(23)30-3)22-18-14-26(10-9-19(18)24-25-22)13-16-7-5-4-6-8-16/h4-8,11-12,15,18,22,25H,9-10,13-14H2,1-3H3.
What are the key properties of 5-benzyl-3-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine?
5-benzyl-3-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine has a molecular weight of 424.50 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine is sourced from PubChem (CID 110531083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).