3-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole

C20H20N4O3 — CID 4597685

IUPAC3-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
SMILESCOc1ccc(CCc2nn(-c3ccc([N+](=O)[O-])cc3)c3c2CCN3)cc1
InChIInChI=1S/C20H20N4O3/c1-27-17-9-2-14(3-10-17)4-11-19-18-12-13-21-20(18)23(22-19)15-5-7-16(8-6-15)24(25)26/h2-3,5-10,21H,4,11-13H2,1H3
InChIKeyARXQUHUGMPEXBC-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.54
Rot. Bonds6

About 3-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole

3-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole (PubChem CID 4597685) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
PubChem CID4597685
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name3-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
SMILESCOc1ccc(CCc2nn(-c3ccc([N+](=O)[O-])cc3)c3c2CCN3)cc1
InChIInChI=1S/C20H20N4O3/c1-27-17-9-2-14(3-10-17)4-11-19-18-12-13-21-20(18)23(22-19)15-5-7-16(8-6-15)24(25)26/h2-3,5-10,21H,4,11-13H2,1H3
InChIKeyARXQUHUGMPEXBC-UHFFFAOYSA-N
XLogP3.54
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.54
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'}

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Related Compounds

1-(3,4-dichlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4240137
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(4-methoxyphenyl)ethyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3891645
3-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4032058
1-(4-nitrophenyl)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4275186
1-(4-nitrophenyl)-3-pentan-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4618149
3-(3-methoxyphenyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3929413
1-(4-methoxyphenyl)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3531028
3-(2,2-diphenylethyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5205012
1-(4-ethylphenyl)-3-(methoxymethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3260170
1-(4-methoxyphenyl)-3-pentan-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3399006
1-(4-methylphenyl)-3-propyl-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 5134977
3-(2-chloro-4-fluorophenyl)-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3933270

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole (CID 4597685) is 3-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole is COc1ccc(CCc2nn(-c3ccc([N+](=O)[O-])cc3)c3c2CCN3)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The InChIKey is ARXQUHUGMPEXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-27-17-9-2-14(3-10-17)4-11-19-18-12-13-21-20(18)23(22-19)15-5-7-16(8-6-15)24(25)26/h2-3,5-10,21H,4,11-13H2,1H3.
What are the key properties of 3-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
3-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole has a molecular weight of 364.41 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole is sourced from PubChem (CID 4597685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).