2-nitro-4-(5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol

C15H20N4O3 — CID 110538374

IUPAC2-nitro-4-(5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol
SMILESCCCN1CCC2=NNC(c3ccc(O)c([N+](=O)[O-])c3)C2C1
InChIInChI=1S/C15H20N4O3/c1-2-6-18-7-5-12-11(9-18)15(17-16-12)10-3-4-14(20)13(8-10)19(21)22/h3-4,8,11,15,17,20H,2,5-7,9H2,1H3
InChIKeyQEJGWPKMJRMLDR-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.03
Rot. Bonds4

About 2-nitro-4-(5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol

2-nitro-4-(5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol (PubChem CID 110538374) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is 2-nitro-4-(5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol.

Molecular Properties

Compound Name2-nitro-4-(5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol
PubChem CID110538374
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Name2-nitro-4-(5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol
SMILESCCCN1CCC2=NNC(c3ccc(O)c([N+](=O)[O-])c3)C2C1
InChIInChI=1S/C15H20N4O3/c1-2-6-18-7-5-12-11(9-18)15(17-16-12)10-3-4-14(20)13(8-10)19(21)22/h3-4,8,11,15,17,20H,2,5-7,9H2,1H3
InChIKeyQEJGWPKMJRMLDR-UHFFFAOYSA-N
XLogP2.03
TPSA91.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.03
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

4-(5-benzyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)-2-nitrophenol
CID 110535684
3-(3-nitrophenyl)-5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110539146
2-bromo-4-(5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol
CID 110537412
3-(4-ethoxy-3-methoxyphenyl)-5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110537733
3-(3-propan-2-yloxyphenyl)-5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110538506
3-(3,5-dichloro-4-propan-2-yloxyphenyl)-5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110534342
5-benzyl-3-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110531083
3-(4-hexoxy-3-methoxyphenyl)-5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110536143
4-[(2S)-aziridin-2-yl]-2-nitrophenol
CID 55263727
4-cyclopropyl-2-nitrophenol
CID 12608020
2-(4-hydroxy-3-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 42915125
3-(3,5-dichloro-4-propan-2-yloxyphenyl)-5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110535383

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-(5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol?
The IUPAC name of 2-nitro-4-(5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol (CID 110538374) is 2-nitro-4-(5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol.
What is the SMILES notation for 2-nitro-4-(5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol?
The canonical SMILES for 2-nitro-4-(5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol is CCCN1CCC2=NNC(c3ccc(O)c([N+](=O)[O-])c3)C2C1.
What is the InChIKey of 2-nitro-4-(5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol?
The InChIKey is QEJGWPKMJRMLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-2-6-18-7-5-12-11(9-18)15(17-16-12)10-3-4-14(20)13(8-10)19(21)22/h3-4,8,11,15,17,20H,2,5-7,9H2,1H3.
What are the key properties of 2-nitro-4-(5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol?
2-nitro-4-(5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol has a molecular weight of 304.35 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-(5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol is sourced from PubChem (CID 110538374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).