5-chloro-1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole

C6H5ClF3N3O2 — CID 66021181

IUPAC5-chloro-1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole
SMILESCCn1nc(C(F)(F)F)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C6H5ClF3N3O2/c1-2-12-5(7)3(13(14)15)4(11-12)6(8,9)10/h2H2,1H3
InChIKeyJLCDZDURWYCMSU-UHFFFAOYSA-N
MW243.57 g/mol
LogP2.48
Rot. Bonds2

About 5-chloro-1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole

5-chloro-1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole (PubChem CID 66021181) has the molecular formula C6H5ClF3N3O2 and a molecular weight of 243.57 g/mol. Its IUPAC name is 5-chloro-1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-chloro-1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole
PubChem CID66021181
Molecular FormulaC6H5ClF3N3O2
Molecular Weight243.57 g/mol
Exact Mass243.00
IUPAC Name5-chloro-1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole
SMILESCCn1nc(C(F)(F)F)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C6H5ClF3N3O2/c1-2-12-5(7)3(13(14)15)4(11-12)6(8,9)10/h2H2,1H3
InChIKeyJLCDZDURWYCMSU-UHFFFAOYSA-N
XLogP2.48
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.57
LogP ≤ 52.48
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

1-ethyl-5-methoxy-4-nitro-3-(trifluoromethyl)pyrazole
CID 19080754
5-chloro-1-cycloheptyl-4-nitro-3-(trifluoromethyl)pyrazole
CID 66023050
1-ethyl-3-nitro-5-(trifluoromethyl)pyrazole
CID 25247795
4-[5-chloro-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2,6-dimethylpyrimidine
CID 79826988
5-chloro-1-(4-fluoro-2-methylphenyl)-4-nitro-3-(trifluoromethyl)pyrazole
CID 66015918
2-[4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]acetonitrile
CID 118171214
N-(2,6-dichlorophenyl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19524213
1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole
CID 97182144
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
1-butyl-5-chloro-4-nitro-3-propylpyrazole
CID 66021399
1-ethyl-4-nitro-5-(trifluoromethyl)triazole
CID 69385620
5-chloro-3-ethyl-1-(2-ethylsulfonylethyl)-4-nitropyrazole
CID 66014317

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-chloro-1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole (CID 66021181) is 5-chloro-1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-chloro-1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-chloro-1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole is CCn1nc(C(F)(F)F)c([N+](=O)[O-])c1Cl.
What is the InChIKey of 5-chloro-1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole?
The InChIKey is JLCDZDURWYCMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClF3N3O2/c1-2-12-5(7)3(13(14)15)4(11-12)6(8,9)10/h2H2,1H3.
What are the key properties of 5-chloro-1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole?
5-chloro-1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole has a molecular weight of 243.57 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 66021181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).