4-(5-benzyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)-2-nitrophenol

C19H20N4O3 — CID 110535684

IUPAC4-(5-benzyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)-2-nitrophenol
SMILESO=[N+]([O-])c1cc(C2NN=C3CCN(Cc4ccccc4)CC32)ccc1O
InChIInChI=1S/C19H20N4O3/c24-18-7-6-14(10-17(18)23(25)26)19-15-12-22(9-8-16(15)20-21-19)11-13-4-2-1-3-5-13/h1-7,10,15,19,21,24H,8-9,11-12H2
InChIKeyYSUVOUMHRYTEHS-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.82
Rot. Bonds4

About 4-(5-benzyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)-2-nitrophenol

4-(5-benzyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)-2-nitrophenol (PubChem CID 110535684) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 4-(5-benzyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)-2-nitrophenol.

Molecular Properties

Compound Name4-(5-benzyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)-2-nitrophenol
PubChem CID110535684
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name4-(5-benzyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)-2-nitrophenol
SMILESO=[N+]([O-])c1cc(C2NN=C3CCN(Cc4ccccc4)CC32)ccc1O
InChIInChI=1S/C19H20N4O3/c24-18-7-6-14(10-17(18)23(25)26)19-15-12-22(9-8-16(15)20-21-19)11-13-4-2-1-3-5-13/h1-7,10,15,19,21,24H,8-9,11-12H2
InChIKeyYSUVOUMHRYTEHS-UHFFFAOYSA-N
XLogP2.82
TPSA91.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.82
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

2-nitro-4-(5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol
CID 110538374
5-benzyl-3-(4-chlorophenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110537338
5-benzyl-3-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110531083
5-benzyl-3-(3,4,5-trimethoxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110533658
2-bromo-4-(5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol
CID 110537412
5-benzyl-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110532453
3-(3-chloro-4-phenylmethoxyphenyl)-5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110534365
3-(3-ethoxy-4-methoxyphenyl)-5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110538410
1-benzyl-3-(2-nitrophenyl)pyrrolidine
CID 23087338
1-benzyl-3-(3-methyl-4-nitrophenyl)pyrrolidine;carbon dioxide
CID 159423186
4-[(2S)-aziridin-2-yl]-2-nitrophenol
CID 55263727
(3S,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 51387259

Frequently Asked Questions

What is the IUPAC name of 4-(5-benzyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)-2-nitrophenol?
The IUPAC name of 4-(5-benzyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)-2-nitrophenol (CID 110535684) is 4-(5-benzyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)-2-nitrophenol.
What is the SMILES notation for 4-(5-benzyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)-2-nitrophenol?
The canonical SMILES for 4-(5-benzyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)-2-nitrophenol is O=[N+]([O-])c1cc(C2NN=C3CCN(Cc4ccccc4)CC32)ccc1O.
What is the InChIKey of 4-(5-benzyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)-2-nitrophenol?
The InChIKey is YSUVOUMHRYTEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c24-18-7-6-14(10-17(18)23(25)26)19-15-12-22(9-8-16(15)20-21-19)11-13-4-2-1-3-5-13/h1-7,10,15,19,21,24H,8-9,11-12H2.
What are the key properties of 4-(5-benzyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)-2-nitrophenol?
4-(5-benzyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)-2-nitrophenol has a molecular weight of 352.39 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)-2-nitrophenol is sourced from PubChem (CID 110535684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).