3-(2,5-dimethoxyphenyl)-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

C20H20N4O4 — CID 3890647

IUPAC3-(2,5-dimethoxyphenyl)-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCOc1ccc(OC)c(-c2nn(-c3cc([N+](=O)[O-])ccc3C)c3c2CCN3)c1
InChIInChI=1S/C20H20N4O4/c1-12-4-5-13(24(25)26)10-17(12)23-20-15(8-9-21-20)19(22-23)16-11-14(27-2)6-7-18(16)28-3/h4-7,10-11,21H,8-9H2,1-3H3
InChIKeyHANCTNVOWBHZED-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.74
Rot. Bonds5

About 3-(2,5-dimethoxyphenyl)-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

3-(2,5-dimethoxyphenyl)-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 3890647) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID3890647
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name3-(2,5-dimethoxyphenyl)-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCOc1ccc(OC)c(-c2nn(-c3cc([N+](=O)[O-])ccc3C)c3c2CCN3)c1
InChIInChI=1S/C20H20N4O4/c1-12-4-5-13(24(25)26)10-17(12)23-20-15(8-9-21-20)19(22-23)16-11-14(27-2)6-7-18(16)28-3/h4-7,10-11,21H,8-9H2,1-3H3
InChIKeyHANCTNVOWBHZED-UHFFFAOYSA-N
XLogP3.74
TPSA91.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.74
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

3-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3424235
3-(2,3-dimethoxyphenyl)-1-(2-methyl-5-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3922729
1-(2-methyl-5-nitrophenyl)-3-(4-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3338677
3-(2,5-dimethoxyphenyl)-1-(3,4-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3897588
1-(2-methyl-5-nitrophenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3943702
1-(2-methyl-5-nitrophenyl)-3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4685979
1-(5-chloro-2-methylphenyl)-3-(2,4-dimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3891520
3-(3-fluorophenyl)-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4297143
2-[3-(2,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile
CID 3361232
1-(4-chloro-2-methylphenyl)-3-(2,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3987302
1-(2-methyl-5-nitrophenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3939473
1-(2-methyl-5-nitrophenyl)-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4595747

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 3890647) is 3-(2,5-dimethoxyphenyl)-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is COc1ccc(OC)c(-c2nn(-c3cc([N+](=O)[O-])ccc3C)c3c2CCN3)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is HANCTNVOWBHZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-12-4-5-13(24(25)26)10-17(12)23-20-15(8-9-21-20)19(22-23)16-11-14(27-2)6-7-18(16)28-3/h4-7,10-11,21H,8-9H2,1-3H3.
What are the key properties of 3-(2,5-dimethoxyphenyl)-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
3-(2,5-dimethoxyphenyl)-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 380.40 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 3890647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).