3-(azidomethyl)-5,5-difluoro-4,6-dihydropyrrolo[2,1-e]pyrazole

C7H7F2N5 — CID 162349413

IUPAC3-(azidomethyl)-5,5-difluoro-4,6-dihydropyrrolo[2,1-e]pyrazole
SMILES[N-]=[N+]=NCc1cnn2c1CC(F)(F)C2
InChIInChI=1S/C7H7F2N5/c8-7(9)1-6-5(2-11-13-10)3-12-14(6)4-7/h3H,1-2,4H2
InChIKeyWJILFIUXRQVZOE-UHFFFAOYSA-N
MW199.16 g/mol
LogP1.88
Rot. Bonds2

About 3-(azidomethyl)-5,5-difluoro-4,6-dihydropyrrolo[2,1-e]pyrazole

3-(azidomethyl)-5,5-difluoro-4,6-dihydropyrrolo[2,1-e]pyrazole (PubChem CID 162349413) has the molecular formula C7H7F2N5 and a molecular weight of 199.16 g/mol. Its IUPAC name is 3-(azidomethyl)-5,5-difluoro-4,6-dihydropyrrolo[2,1-e]pyrazole.

Molecular Properties

Compound Name3-(azidomethyl)-5,5-difluoro-4,6-dihydropyrrolo[2,1-e]pyrazole
PubChem CID162349413
Molecular FormulaC7H7F2N5
Molecular Weight199.16 g/mol
Exact Mass199.07
IUPAC Name3-(azidomethyl)-5,5-difluoro-4,6-dihydropyrrolo[2,1-e]pyrazole
SMILES[N-]=[N+]=NCc1cnn2c1CC(F)(F)C2
InChIInChI=1S/C7H7F2N5/c8-7(9)1-6-5(2-11-13-10)3-12-14(6)4-7/h3H,1-2,4H2
InChIKeyWJILFIUXRQVZOE-UHFFFAOYSA-N
XLogP1.88
TPSA66.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.16
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-iodo-4H,5H,6H-pyrrolo(1,2-b)pyrazole
CID 122129708
5,6-Dihydro-4H-pyrrolo(1,2-b)pyrazole
CID 11073365
1-Tert-butyl-3-ethyl-4-(trifluoromethyl)pyrazole
CID 14175133
1-ethyl-4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-5-methyl-1H-pyrazole
CID 800416
1-Ethyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-methylpyrazole
CID 4196717
5,5-Dimethyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole
CID 21941477
1-(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylmethanamine
CID 56880767
3-(2,2-Difluoro-2-iodoethyl)-1,4-dimethylpyrazole
CID 20706403
4-Butyl-1-methyl-5-(trifluoromethyl)pyrazole
CID 23383473
4,4,5,5,6,6-Hexafluoro-2-propan-2-ylcyclopenta[c]pyrazole
CID 59050205
3-(1-Fluoroethyl)-1,4-dimethylpyrazole
CID 59340900
5-(1-Fluoroethyl)-1,4-dimethylpyrazole
CID 59340902

Frequently Asked Questions

What is the IUPAC name of 3-(azidomethyl)-5,5-difluoro-4,6-dihydropyrrolo[2,1-e]pyrazole?
The IUPAC name of 3-(azidomethyl)-5,5-difluoro-4,6-dihydropyrrolo[2,1-e]pyrazole (CID 162349413) is 3-(azidomethyl)-5,5-difluoro-4,6-dihydropyrrolo[2,1-e]pyrazole.
What is the SMILES notation for 3-(azidomethyl)-5,5-difluoro-4,6-dihydropyrrolo[2,1-e]pyrazole?
The canonical SMILES for 3-(azidomethyl)-5,5-difluoro-4,6-dihydropyrrolo[2,1-e]pyrazole is [N-]=[N+]=NCc1cnn2c1CC(F)(F)C2.
What is the InChIKey of 3-(azidomethyl)-5,5-difluoro-4,6-dihydropyrrolo[2,1-e]pyrazole?
The InChIKey is WJILFIUXRQVZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2N5/c8-7(9)1-6-5(2-11-13-10)3-12-14(6)4-7/h3H,1-2,4H2.
What are the key properties of 3-(azidomethyl)-5,5-difluoro-4,6-dihydropyrrolo[2,1-e]pyrazole?
3-(azidomethyl)-5,5-difluoro-4,6-dihydropyrrolo[2,1-e]pyrazole has a molecular weight of 199.16 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azidomethyl)-5,5-difluoro-4,6-dihydropyrrolo[2,1-e]pyrazole is sourced from PubChem (CID 162349413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).