5-azido-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole

C7H3F8N5 — CID 86697095

IUPAC5-azido-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1N=[N+]=[N-]
InChIInChI=1S/C7H3F8N5/c1-20-4(17-19-16)2(6(10,11)12)3(18-20)5(8,9)7(13,14)15/h1H3
InChIKeyWZHIPICREBZVHV-UHFFFAOYSA-N
MW309.12 g/mol
LogP4.03
Rot. Bonds2

About 5-azido-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole

5-azido-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole (PubChem CID 86697095) has the molecular formula C7H3F8N5 and a molecular weight of 309.12 g/mol. Its IUPAC name is 5-azido-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-azido-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole
PubChem CID86697095
Molecular FormulaC7H3F8N5
Molecular Weight309.12 g/mol
Exact Mass309.03
IUPAC Name5-azido-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1N=[N+]=[N-]
InChIInChI=1S/C7H3F8N5/c1-20-4(17-19-16)2(6(10,11)12)3(18-20)5(8,9)7(13,14)15/h1H3
InChIKeyWZHIPICREBZVHV-UHFFFAOYSA-N
XLogP4.03
TPSA66.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.12
LogP ≤ 54.03
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

5-Ethyl-2,4-dimethyl-2H-pyrazol-3-ylamine hydrochloride
CID 16192886
3-ethyl-1,4-dimethyl-1H-pyrazol-5-amine
CID 1128420
5-(2,2-dimethylhydrazinyl)-1-methyl-3-(pentafluoroethyl)-4-(trifluoromethyl)-1H-pyrazole
CID 536804
Pyrazole, 3-pentafluoroethyl-4-trifluoromethyl-1-methyl-5-methylamino-
CID 626727
5-Fluoro-1-methyl-3-pentafluoroethyl-4-trifluoromethyl-1H-pyrazole
CID 13510273
1-Methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1H-pyrazol-5-amine
CID 22101084
1,4-dimethyl-3-(pentafluoroethyl)-1H-pyrazole-5-amine
CID 58542574
N-[2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-3-yl]methanimine
CID 89822791
4-ethyl-N,1-dimethyl-N-(methyldiazenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-amine
CID 123214339
Methylidene-[2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-3-yl]iminoazanium
CID 123702962
5-Iodo-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole
CID 125482077
3-Fluoro-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole
CID 130195014

Frequently Asked Questions

What is the IUPAC name of 5-azido-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole?
The IUPAC name of 5-azido-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole (CID 86697095) is 5-azido-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-azido-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-azido-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole is Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1N=[N+]=[N-].
What is the InChIKey of 5-azido-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole?
The InChIKey is WZHIPICREBZVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F8N5/c1-20-4(17-19-16)2(6(10,11)12)3(18-20)5(8,9)7(13,14)15/h1H3.
What are the key properties of 5-azido-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole?
5-azido-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole has a molecular weight of 309.12 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole is sourced from PubChem (CID 86697095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).