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

C6H6F3N3O2 — CID 97182144

IUPAC1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole
SMILESCCn1cc([N+](=O)[O-])c(C(F)(F)F)n1
InChIInChI=1S/C6H6F3N3O2/c1-2-11-3-4(12(13)14)5(10-11)6(7,8)9/h3H,2H2,1H3
InChIKeyGRKYSWOYJBJDNH-UHFFFAOYSA-N
MW209.13 g/mol
LogP1.83
Rot. Bonds2

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

1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole (PubChem CID 97182144) has the molecular formula C6H6F3N3O2 and a molecular weight of 209.13 g/mol. Its IUPAC name is 1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole
PubChem CID97182144
Molecular FormulaC6H6F3N3O2
Molecular Weight209.13 g/mol
Exact Mass209.04
IUPAC Name1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole
SMILESCCn1cc([N+](=O)[O-])c(C(F)(F)F)n1
InChIInChI=1S/C6H6F3N3O2/c1-2-11-3-4(12(13)14)5(10-11)6(7,8)9/h3H,2H2,1H3
InChIKeyGRKYSWOYJBJDNH-UHFFFAOYSA-N
XLogP1.83
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 51.83
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-[(4-fluorophenyl)methyl]-4-nitro-3-(trifluoromethyl)pyrazole
CID 118678553
1-[(4-methoxyphenyl)methyl]-4-nitro-3-(trifluoromethyl)pyrazole
CID 118678592
1-[(2-fluorophenyl)methyl]-4-nitro-3-(trifluoromethyl)pyrazole
CID 86815511
1-ethyl-4-nitropyrazole-3-carbaldehyde
CID 126544083
1,4-diethyl-3-(trifluoromethyl)pyrazole
CID 155736271
1-ethyl-3-methoxy-4-nitropyrazole
CID 163333241
2-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(1-thiophen-2-ylethyl)acetamide
CID 91648392
4-(difluoromethyl)-1-ethyl-3-(trifluoromethyl)pyrazole
CID 118357698
1-ethyl-N,N-dimethyl-4-nitropyrazole-3-carboxamide
CID 163336271
1-cyclohexyl-4-nitro-3-(trifluoromethyl)pyrazole;methanol
CID 156823470
3-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclobutan-1-ol
CID 122638755
1-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N,N-dimethylmethanamine
CID 118357705

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole (CID 97182144) is 1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole is CCn1cc([N+](=O)[O-])c(C(F)(F)F)n1.
What is the InChIKey of 1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole?
The InChIKey is GRKYSWOYJBJDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2/c1-2-11-3-4(12(13)14)5(10-11)6(7,8)9/h3H,2H2,1H3.
What are the key properties of 1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole?
1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole has a molecular weight of 209.13 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 97182144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).