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

C16H20N4O2 — CID 4618149

IUPAC1-(4-nitrophenyl)-3-pentan-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCCC(CC)c1nn(-c2ccc([N+](=O)[O-])cc2)c2c1CCN2
InChIInChI=1S/C16H20N4O2/c1-3-11(4-2)15-14-9-10-17-16(14)19(18-15)12-5-7-13(8-6-12)20(21)22/h5-8,11,17H,3-4,9-10H2,1-2H3
InChIKeyBRTPCKQNJNAMOD-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.65
Rot. Bonds5

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

1-(4-nitrophenyl)-3-pentan-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 4618149) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-pentan-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-pentan-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID4618149
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name1-(4-nitrophenyl)-3-pentan-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCCC(CC)c1nn(-c2ccc([N+](=O)[O-])cc2)c2c1CCN2
InChIInChI=1S/C16H20N4O2/c1-3-11(4-2)15-14-9-10-17-16(14)19(18-15)12-5-7-13(8-6-12)20(21)22/h5-8,11,17H,3-4,9-10H2,1-2H3
InChIKeyBRTPCKQNJNAMOD-UHFFFAOYSA-N
XLogP3.65
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)-3-pentan-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3399006
1-(2-methyl-5-nitrophenyl)-3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3982679
3-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4597685
1-(4-methylphenyl)-3-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3931728
1-(4-nitrophenyl)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4275186
3-(3-chlorophenyl)-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4019238
3-(2-chloro-4-fluorophenyl)-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3933270
3-(2,2-diphenylethyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5205012
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4541174
3-(2,6-dichlorophenyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3932707
1-(2-methyl-5-nitrophenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3939473
3-(5-bromothiophen-2-yl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4545150

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-pentan-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 1-(4-nitrophenyl)-3-pentan-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 4618149) is 1-(4-nitrophenyl)-3-pentan-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 1-(4-nitrophenyl)-3-pentan-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 1-(4-nitrophenyl)-3-pentan-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is CCC(CC)c1nn(-c2ccc([N+](=O)[O-])cc2)c2c1CCN2.
What is the InChIKey of 1-(4-nitrophenyl)-3-pentan-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is BRTPCKQNJNAMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-3-11(4-2)15-14-9-10-17-16(14)19(18-15)12-5-7-13(8-6-12)20(21)22/h5-8,11,17H,3-4,9-10H2,1-2H3.
What are the key properties of 1-(4-nitrophenyl)-3-pentan-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
1-(4-nitrophenyl)-3-pentan-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 300.36 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-pentan-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 4618149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).