5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dimethyl-4-nitropyrazole

C8H6F7N3O2 — CID 89229392

IUPAC5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dimethyl-4-nitropyrazole
SMILESCc1nn(C)c(C(F)(F)C(F)(F)C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H6F7N3O2/c1-3-4(18(19)20)5(17(2)16-3)6(9,10)7(11,12)8(13,14)15/h1-2H3
InChIKeyLMSCOQPKDWVQFI-UHFFFAOYSA-N
MW309.14 g/mol
LogP2.93
Rot. Bonds3

About 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dimethyl-4-nitropyrazole

5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dimethyl-4-nitropyrazole (PubChem CID 89229392) has the molecular formula C8H6F7N3O2 and a molecular weight of 309.14 g/mol. Its IUPAC name is 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dimethyl-4-nitropyrazole.

Molecular Properties

Compound Name5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dimethyl-4-nitropyrazole
PubChem CID89229392
Molecular FormulaC8H6F7N3O2
Molecular Weight309.14 g/mol
Exact Mass309.03
IUPAC Name5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dimethyl-4-nitropyrazole
SMILESCc1nn(C)c(C(F)(F)C(F)(F)C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H6F7N3O2/c1-3-4(18(19)20)5(17(2)16-3)6(9,10)7(11,12)8(13,14)15/h1-2H3
InChIKeyLMSCOQPKDWVQFI-UHFFFAOYSA-N
XLogP2.93
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.14
LogP ≤ 52.93
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1,3,5-Trimethyl-4-nitro-1H-pyrazole
CID 121019
2-(1,5-dimethyl-4-nitro-1H-pyrazol-3-yl)acetaldehyde oxime
CID 9583526
2-(1,3-dimethyl-4-nitro-1H-pyrazol-5-yl)acetaldehyde O-methyloxime
CID 9581625
3,5-Ditert-butyl-1-methyl-4-nitropyrazole
CID 2742107
1-(Difluoromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
CID 2060833
N-[2-(1,5-dimethyl-4-nitropyrazol-3-yl)ethylidene]hydroxylamine
CID 2805423
1-Ethyl-5-methyl-4-nitro-3-(trifluoromethyl)pyrazole
CID 19080772
1,5-Dimethyl-4-nitro-3-(trifluoromethyl)-1H-pyrazole
CID 50896711
3,5-Bis(difluoromethyl)-1-methyl-4-nitropyrazole
CID 59173015
5-Chloro-1-methyl-4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazole
CID 77847600
3-(1,1,2,2,3,3,3-Heptafluoropropyl)-1,5-dimethyl-4-nitropyrazole
CID 89229400
3-(1,1,2,2,3,3,3-Heptafluoropropyl)-5-methyl-4-nitro-1-propan-2-ylpyrazole
CID 89232324

Frequently Asked Questions

What is the IUPAC name of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dimethyl-4-nitropyrazole?
The IUPAC name of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dimethyl-4-nitropyrazole (CID 89229392) is 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dimethyl-4-nitropyrazole.
What is the SMILES notation for 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dimethyl-4-nitropyrazole?
The canonical SMILES for 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dimethyl-4-nitropyrazole is Cc1nn(C)c(C(F)(F)C(F)(F)C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dimethyl-4-nitropyrazole?
The InChIKey is LMSCOQPKDWVQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F7N3O2/c1-3-4(18(19)20)5(17(2)16-3)6(9,10)7(11,12)8(13,14)15/h1-2H3.
What are the key properties of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dimethyl-4-nitropyrazole?
5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dimethyl-4-nitropyrazole has a molecular weight of 309.14 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dimethyl-4-nitropyrazole is sourced from PubChem (CID 89229392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).