1-(2,2-difluoroethyl)-3-methyl-5-nitropyrazole

C6H7F2N3O2 — CID 25247562

IUPAC1-(2,2-difluoroethyl)-3-methyl-5-nitropyrazole
SMILESCc1cc([N+](=O)[O-])n(CC(F)F)n1
InChIInChI=1S/C6H7F2N3O2/c1-4-2-6(11(12)13)10(9-4)3-5(7)8/h2,5H,3H2,1H3
InChIKeyQKRUDJNRRGYUTC-UHFFFAOYSA-N
MW191.14 g/mol
LogP1.36
Rot. Bonds3

About 1-(2,2-difluoroethyl)-3-methyl-5-nitropyrazole

1-(2,2-difluoroethyl)-3-methyl-5-nitropyrazole (PubChem CID 25247562) has the molecular formula C6H7F2N3O2 and a molecular weight of 191.14 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-methyl-5-nitropyrazole.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-methyl-5-nitropyrazole
PubChem CID25247562
Molecular FormulaC6H7F2N3O2
Molecular Weight191.14 g/mol
Exact Mass191.05
IUPAC Name1-(2,2-difluoroethyl)-3-methyl-5-nitropyrazole
SMILESCc1cc([N+](=O)[O-])n(CC(F)F)n1
InChIInChI=1S/C6H7F2N3O2/c1-4-2-6(11(12)13)10(9-4)3-5(7)8/h2,5H,3H2,1H3
InChIKeyQKRUDJNRRGYUTC-UHFFFAOYSA-N
XLogP1.36
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.14
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-amine
CID 45600694
1,5-dimethyl-3-nitro-1H-pyrazole
CID 7017836
1-ethyl-3-(trifluoromethyl)-1H-pyrazol-5-amine
CID 19623304
1-(2,2-difluoroethyl)-3-methyl-1H-pyrazol-5-amine
CID 25247599
1-(difluoromethyl)-5-methyl-3-nitro-1H-pyrazole
CID 50896590
5-((3,3-Difluoroazetidin-1-yl)methyl)-1-methyl-3-nitro-1H-pyrazole
CID 86661232
2-Nitro-5-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
CID 86683996
5-(2,2-Difluoroethyl)-2-nitro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
CID 86684002
N,N-dihydroxy-2-methyl-5-(trifluoromethyl)pyrazol-3-amine
CID 117647827
4-Fluoro-1-methyl-4-[(3-methyl-5-nitropyrazol-1-yl)methyl]piperidine
CID 145427918
1-(2-Fluoroethyl)-4-[(3-methyl-5-nitropyrazol-1-yl)methyl]piperidine
CID 145427923
4-[(3-Methyl-5-nitropyrazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidine
CID 146569970

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3-methyl-5-nitropyrazole?
The IUPAC name of 1-(2,2-difluoroethyl)-3-methyl-5-nitropyrazole (CID 25247562) is 1-(2,2-difluoroethyl)-3-methyl-5-nitropyrazole.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-methyl-5-nitropyrazole?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-methyl-5-nitropyrazole is Cc1cc([N+](=O)[O-])n(CC(F)F)n1.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-methyl-5-nitropyrazole?
The InChIKey is QKRUDJNRRGYUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F2N3O2/c1-4-2-6(11(12)13)10(9-4)3-5(7)8/h2,5H,3H2,1H3.
What are the key properties of 1-(2,2-difluoroethyl)-3-methyl-5-nitropyrazole?
1-(2,2-difluoroethyl)-3-methyl-5-nitropyrazole has a molecular weight of 191.14 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-methyl-5-nitropyrazole is sourced from PubChem (CID 25247562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).