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

C17H13ClN4O2 — CID 3997761

IUPAC3-(4-chlorophenyl)-1-(2-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESO=[N+]([O-])c1ccccc1-n1nc(-c2ccc(Cl)cc2)c2c1NCC2
InChIInChI=1S/C17H13ClN4O2/c18-12-7-5-11(6-8-12)16-13-9-10-19-17(13)21(20-16)14-3-1-2-4-15(14)22(23)24/h1-8,19H,9-10H2
InChIKeyYCEAAFMJOSUQCR-UHFFFAOYSA-N
MW340.77 g/mol
LogP4.07
Rot. Bonds3

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

3-(4-chlorophenyl)-1-(2-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 3997761) has the molecular formula C17H13ClN4O2 and a molecular weight of 340.77 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(2-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(2-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID3997761
Molecular FormulaC17H13ClN4O2
Molecular Weight340.77 g/mol
Exact Mass340.07
IUPAC Name3-(4-chlorophenyl)-1-(2-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESO=[N+]([O-])c1ccccc1-n1nc(-c2ccc(Cl)cc2)c2c1NCC2
InChIInChI=1S/C17H13ClN4O2/c18-12-7-5-11(6-8-12)16-13-9-10-19-17(13)21(20-16)14-3-1-2-4-15(14)22(23)24/h1-8,19H,9-10H2
InChIKeyYCEAAFMJOSUQCR-UHFFFAOYSA-N
XLogP4.07
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 54.07
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-tert-butyl-1-(2-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4602513
1-(4-chlorophenyl)-3-(4-phenylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3887534
1-(4-chloro-2-methylphenyl)-3-phenyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5193247
1-(4-chlorophenyl)-3-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3303940
1-(2-nitrophenyl)-3-(2-piperidin-1-ylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3450756
4-[1-(2-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-3-yl]-N,N-dimethylaniline
CID 3892368
1-(2-methyl-5-nitrophenyl)-3-(4-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3338677
3-(4-chlorophenyl)-2-(2-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole
CID 102357687
3-(3,4-dichlorophenyl)-1-(2-ethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5004042
3-(3-chlorophenyl)-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4019238
3-(4-bromophenyl)-1-(2,4-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3972534
3-(1-methylpiperidin-2-yl)-1-(2-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3970590

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(2-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 3-(4-chlorophenyl)-1-(2-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 3997761) is 3-(4-chlorophenyl)-1-(2-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(2-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 3-(4-chlorophenyl)-1-(2-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is O=[N+]([O-])c1ccccc1-n1nc(-c2ccc(Cl)cc2)c2c1NCC2.
What is the InChIKey of 3-(4-chlorophenyl)-1-(2-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is YCEAAFMJOSUQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O2/c18-12-7-5-11(6-8-12)16-13-9-10-19-17(13)21(20-16)14-3-1-2-4-15(14)22(23)24/h1-8,19H,9-10H2.
What are the key properties of 3-(4-chlorophenyl)-1-(2-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
3-(4-chlorophenyl)-1-(2-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 340.77 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(2-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 3997761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).