4-ethyl-5-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]pyrazole-1-carboxamide

C14H13F3N4O4 — CID 91586699

IUPAC4-ethyl-5-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]pyrazole-1-carboxamide
SMILESCCc1c(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nn(C(N)=O)c1C
InChIInChI=1S/C14H13F3N4O4/c1-3-9-7(2)20(13(18)22)19-12(9)25-11-5-4-8(14(15,16)17)6-10(11)21(23)24/h4-6H,3H2,1-2H3,(H2,18,22)
InChIKeyCDLQUSMWCDZQJS-UHFFFAOYSA-N
MW358.28 g/mol
LogP3.40
Rot. Bonds4

About 4-ethyl-5-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]pyrazole-1-carboxamide

4-ethyl-5-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]pyrazole-1-carboxamide (PubChem CID 91586699) has the molecular formula C14H13F3N4O4 and a molecular weight of 358.28 g/mol. Its IUPAC name is 4-ethyl-5-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]pyrazole-1-carboxamide.

Molecular Properties

Compound Name4-ethyl-5-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]pyrazole-1-carboxamide
PubChem CID91586699
Molecular FormulaC14H13F3N4O4
Molecular Weight358.28 g/mol
Exact Mass358.09
IUPAC Name4-ethyl-5-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]pyrazole-1-carboxamide
SMILESCCc1c(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nn(C(N)=O)c1C
InChIInChI=1S/C14H13F3N4O4/c1-3-9-7(2)20(13(18)22)19-12(9)25-11-5-4-8(14(15,16)17)6-10(11)21(23)24/h4-6H,3H2,1-2H3,(H2,18,22)
InChIKeyCDLQUSMWCDZQJS-UHFFFAOYSA-N
XLogP3.40
TPSA113.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-ethyl-5-methyl-3-(3-methyl-4-nitrophenoxy)pyrazole-1-carboxamide
CID 91407459
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
ethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoate
CID 11461383
2-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 8565508
3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 8707348
2-[2-nitro-4-(trifluoromethyl)phenoxy]propanamide
CID 82000895
[2-nitro-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate
CID 174495859
2-ethyl-5-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole
CID 84600287
1-(5-fluoro-2-nitrophenoxy)-2-nitro-4-(trifluoromethyl)benzene
CID 9311790
ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2916371
ethyl 4-ethynyl-4-[2-nitro-4-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 21272577
3-[2-nitro-4-(trifluoromethyl)phenoxy]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 38113196

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]pyrazole-1-carboxamide?
The IUPAC name of 4-ethyl-5-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]pyrazole-1-carboxamide (CID 91586699) is 4-ethyl-5-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]pyrazole-1-carboxamide.
What is the SMILES notation for 4-ethyl-5-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]pyrazole-1-carboxamide?
The canonical SMILES for 4-ethyl-5-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]pyrazole-1-carboxamide is CCc1c(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nn(C(N)=O)c1C.
What is the InChIKey of 4-ethyl-5-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]pyrazole-1-carboxamide?
The InChIKey is CDLQUSMWCDZQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O4/c1-3-9-7(2)20(13(18)22)19-12(9)25-11-5-4-8(14(15,16)17)6-10(11)21(23)24/h4-6H,3H2,1-2H3,(H2,18,22).
What are the key properties of 4-ethyl-5-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]pyrazole-1-carboxamide?
4-ethyl-5-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]pyrazole-1-carboxamide has a molecular weight of 358.28 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]pyrazole-1-carboxamide is sourced from PubChem (CID 91586699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).