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

C15H18N4O2 — CID 4602513

IUPAC3-tert-butyl-1-(2-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCC(C)(C)c1nn(-c2ccccc2[N+](=O)[O-])c2c1CCN2
InChIInChI=1S/C15H18N4O2/c1-15(2,3)13-10-8-9-16-14(10)18(17-13)11-6-4-5-7-12(11)19(20)21/h4-7,16H,8-9H2,1-3H3
InChIKeyRXLAOXDOUQCQDF-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.05
Rot. Bonds2

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

3-tert-butyl-1-(2-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 4602513) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-tert-butyl-1-(2-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name3-tert-butyl-1-(2-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID4602513
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Name3-tert-butyl-1-(2-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCC(C)(C)c1nn(-c2ccccc2[N+](=O)[O-])c2c1CCN2
InChIInChI=1S/C15H18N4O2/c1-15(2,3)13-10-8-9-16-14(10)18(17-13)11-6-4-5-7-12(11)19(20)21/h4-7,16H,8-9H2,1-3H3
InChIKeyRXLAOXDOUQCQDF-UHFFFAOYSA-N
XLogP3.05
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.05
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

3-(4-chlorophenyl)-1-(2-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3997761
1-(2-nitrophenyl)-3-(2-piperidin-1-ylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3450756
3-(1-methylpiperidin-2-yl)-1-(2-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3970590
3-[(2-methoxyphenyl)methyl]-1-(2-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4655842
3-tert-butyl-1-(2-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5181812
3-benzyl-1-(2-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3969103
1-(2-nitrophenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4669775
1-(2-nitrophenyl)-3-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4035373
1-(2-methyl-5-nitrophenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3943702
3,5-dimethyl-1-(2-nitrophenyl)pyrazol-4-amine
CID 134405647
2-(2-nitrophenyl)pyrazol-3-amine
CID 10375626
1-(2-nitrophenyl)-5-(trifluoromethyl)pyrazole
CID 21105009

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(2-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 3-tert-butyl-1-(2-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 4602513) is 3-tert-butyl-1-(2-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 3-tert-butyl-1-(2-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 3-tert-butyl-1-(2-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is CC(C)(C)c1nn(-c2ccccc2[N+](=O)[O-])c2c1CCN2.
What is the InChIKey of 3-tert-butyl-1-(2-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is RXLAOXDOUQCQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-15(2,3)13-10-8-9-16-14(10)18(17-13)11-6-4-5-7-12(11)19(20)21/h4-7,16H,8-9H2,1-3H3.
What are the key properties of 3-tert-butyl-1-(2-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
3-tert-butyl-1-(2-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 286.33 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(2-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 4602513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).