2-[(3-methyl-4-nitropyrazol-1-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C14H22N4O3 — CID 110018843

IUPAC2-[(3-methyl-4-nitropyrazol-1-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCc1nn(CN2CCC3(O)CCCCC3C2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N4O3/c1-11-13(18(20)21)9-17(15-11)10-16-7-6-14(19)5-3-2-4-12(14)8-16/h9,12,19H,2-8,10H2,1H3
InChIKeyOBNKHCKHNBZXPY-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.68
Rot. Bonds3

About 2-[(3-methyl-4-nitropyrazol-1-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-[(3-methyl-4-nitropyrazol-1-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 110018843) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[(3-methyl-4-nitropyrazol-1-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-[(3-methyl-4-nitropyrazol-1-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID110018843
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Name2-[(3-methyl-4-nitropyrazol-1-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCc1nn(CN2CCC3(O)CCCCC3C2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N4O3/c1-11-13(18(20)21)9-17(15-11)10-16-7-6-14(19)5-3-2-4-12(14)8-16/h9,12,19H,2-8,10H2,1H3
InChIKeyOBNKHCKHNBZXPY-UHFFFAOYSA-N
XLogP1.68
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.68
H-Bond Donors ≤ 51
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'}

Analyze 2-[(3-methyl-4-nitropyrazol-1-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-4-nitropyrazol-1-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-[(3-methyl-4-nitropyrazol-1-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 110018843) is 2-[(3-methyl-4-nitropyrazol-1-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-[(3-methyl-4-nitropyrazol-1-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-[(3-methyl-4-nitropyrazol-1-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is Cc1nn(CN2CCC3(O)CCCCC3C2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(3-methyl-4-nitropyrazol-1-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is OBNKHCKHNBZXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-11-13(18(20)21)9-17(15-11)10-16-7-6-14(19)5-3-2-4-12(14)8-16/h9,12,19H,2-8,10H2,1H3.
What are the key properties of 2-[(3-methyl-4-nitropyrazol-1-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-[(3-methyl-4-nitropyrazol-1-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 294.35 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-4-nitropyrazol-1-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 110018843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).