3-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxy-5-nitrophenyl]-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine

C22H26N4O4 — CID 110531843

IUPAC3-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxy-5-nitrophenyl]-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine
SMILESCOc1cc(C2NN=C3CCNCC32)cc([N+](=O)[O-])c1OCc1cc(C)ccc1C
InChIInChI=1S/C22H26N4O4/c1-13-4-5-14(2)16(8-13)12-30-22-19(26(27)28)9-15(10-20(22)29-3)21-17-11-23-7-6-18(17)24-25-21/h4-5,8-10,17,21,23,25H,6-7,11-12H2,1-3H3
InChIKeySTFJJWWGYKCJJX-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.41
Rot. Bonds6

About 3-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxy-5-nitrophenyl]-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine

3-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxy-5-nitrophenyl]-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine (PubChem CID 110531843) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 3-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxy-5-nitrophenyl]-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name3-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxy-5-nitrophenyl]-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine
PubChem CID110531843
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name3-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxy-5-nitrophenyl]-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine
SMILESCOc1cc(C2NN=C3CCNCC32)cc([N+](=O)[O-])c1OCc1cc(C)ccc1C
InChIInChI=1S/C22H26N4O4/c1-13-4-5-14(2)16(8-13)12-30-22-19(26(27)28)9-15(10-20(22)29-3)21-17-11-23-7-6-18(17)24-25-21/h4-5,8-10,17,21,23,25H,6-7,11-12H2,1-3H3
InChIKeySTFJJWWGYKCJJX-UHFFFAOYSA-N
XLogP3.41
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.41
H-Bond Donors ≤ 52
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'}

Analyze 3-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxy-5-nitrophenyl]-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine with MolForge

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

Launch Full Analysis

Related Compounds

3-(4-ethoxy-3-methoxy-5-nitrophenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine
CID 110537589
3-(3-methoxy-4-propoxyphenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine
CID 110539094
3-(4-hexoxy-3-methoxyphenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine
CID 110537027
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-[(2E)-2-[[4-[(2,5-dimethylphenyl)methoxy]-3-methoxy-5-nitrophenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 110514431
3-(2,4,5-trimethoxyphenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine
CID 110539018
4-(3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridin-3-yl)-2-ethoxyphenol
CID 110539997
3-(4-ethoxy-3-methoxy-5-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
CID 110536092
methyl 4-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847475
3-(4-ethoxy-3,5-dimethoxyphenyl)-5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110537640
2-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-1,4-dimethylbenzene
CID 63535168
5,6-dimethoxy-2-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]-1H-benzimidazole
CID 110529978

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxy-5-nitrophenyl]-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine?
The IUPAC name of 3-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxy-5-nitrophenyl]-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine (CID 110531843) is 3-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxy-5-nitrophenyl]-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine.
What is the SMILES notation for 3-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxy-5-nitrophenyl]-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine?
The canonical SMILES for 3-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxy-5-nitrophenyl]-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine is COc1cc(C2NN=C3CCNCC32)cc([N+](=O)[O-])c1OCc1cc(C)ccc1C.
What is the InChIKey of 3-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxy-5-nitrophenyl]-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine?
The InChIKey is STFJJWWGYKCJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-13-4-5-14(2)16(8-13)12-30-22-19(26(27)28)9-15(10-20(22)29-3)21-17-11-23-7-6-18(17)24-25-21/h4-5,8-10,17,21,23,25H,6-7,11-12H2,1-3H3.
What are the key properties of 3-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxy-5-nitrophenyl]-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine?
3-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxy-5-nitrophenyl]-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine has a molecular weight of 410.47 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxy-5-nitrophenyl]-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 110531843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).