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

C19H17FN4O2 — CID 3593539

IUPAC3-[(2-fluorophenyl)methyl]-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
SMILESCc1ccc([N+](=O)[O-])cc1-n1nc(Cc2ccccc2F)c2c1NCC2
InChIInChI=1S/C19H17FN4O2/c1-12-6-7-14(24(25)26)11-18(12)23-19-15(8-9-21-19)17(22-23)10-13-4-2-3-5-16(13)20/h2-7,11,21H,8-10H2,1H3
InChIKeyBEGCEQQYHZNNAC-UHFFFAOYSA-N
MW352.37 g/mol
LogP3.79
Rot. Bonds4

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

3-[(2-fluorophenyl)methyl]-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole (PubChem CID 3593539) has the molecular formula C19H17FN4O2 and a molecular weight of 352.37 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
PubChem CID3593539
Molecular FormulaC19H17FN4O2
Molecular Weight352.37 g/mol
Exact Mass352.13
IUPAC Name3-[(2-fluorophenyl)methyl]-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
SMILESCc1ccc([N+](=O)[O-])cc1-n1nc(Cc2ccccc2F)c2c1NCC2
InChIInChI=1S/C19H17FN4O2/c1-12-6-7-14(24(25)26)11-18(12)23-19-15(8-9-21-19)17(22-23)10-13-4-2-3-5-16(13)20/h2-7,11,21H,8-10H2,1H3
InChIKeyBEGCEQQYHZNNAC-UHFFFAOYSA-N
XLogP3.79
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 53.79
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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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The IUPAC name of 3-[(2-fluorophenyl)methyl]-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole (CID 3593539) is 3-[(2-fluorophenyl)methyl]-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole is Cc1ccc([N+](=O)[O-])cc1-n1nc(Cc2ccccc2F)c2c1NCC2.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The InChIKey is BEGCEQQYHZNNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O2/c1-12-6-7-14(24(25)26)11-18(12)23-19-15(8-9-21-19)17(22-23)10-13-4-2-3-5-16(13)20/h2-7,11,21H,8-10H2,1H3.
What are the key properties of 3-[(2-fluorophenyl)methyl]-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
3-[(2-fluorophenyl)methyl]-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole has a molecular weight of 352.37 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl]-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole is sourced from PubChem (CID 3593539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).