1-ethyl-4-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole

C18H14F3N3O3 — CID 71285913

IUPAC1-ethyl-4-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole
SMILESCCn1cc(-c2cc([N+](=O)[O-])ccc2-c2ccccc2OC(F)(F)F)cn1
InChIInChI=1S/C18H14F3N3O3/c1-2-23-11-12(10-22-23)16-9-13(24(25)26)7-8-14(16)15-5-3-4-6-17(15)27-18(19,20)21/h3-11H,2H2,1H3
InChIKeyGXKYARPOHKXOEO-UHFFFAOYSA-N
MW377.32 g/mol
LogP5.04
Rot. Bonds5

About 1-ethyl-4-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole

1-ethyl-4-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole (PubChem CID 71285913) has the molecular formula C18H14F3N3O3 and a molecular weight of 377.32 g/mol. Its IUPAC name is 1-ethyl-4-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole.

Molecular Properties

Compound Name1-ethyl-4-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole
PubChem CID71285913
Molecular FormulaC18H14F3N3O3
Molecular Weight377.32 g/mol
Exact Mass377.10
IUPAC Name1-ethyl-4-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole
SMILESCCn1cc(-c2cc([N+](=O)[O-])ccc2-c2ccccc2OC(F)(F)F)cn1
InChIInChI=1S/C18H14F3N3O3/c1-2-23-11-12(10-22-23)16-9-13(24(25)26)7-8-14(16)15-5-3-4-6-17(15)27-18(19,20)21/h3-11H,2H2,1H3
InChIKeyGXKYARPOHKXOEO-UHFFFAOYSA-N
XLogP5.04
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.32
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-Methoxyphenyl)-1-phenylpyrazole
CID 21188006
4-(4-Methoxyphenyl)-1-phenyl-3-(trifluoromethyl)pyrazole
CID 10336008
5-Methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole
CID 11771512
1-[1-Fluoro-1,1-bis[4-(trifluoromethoxy)phenyl]propan-2-yl]pyrazole
CID 20043720
4-Fluoro-5-(2-methoxy-5-nitro-phenyl)-1-methyl-1H-pyrazole
CID 23139430
4-[[4-Methoxy-3-(3-nitrophenyl)phenyl]methyl]-3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole
CID 58020322
3-[2-[(2,6-Difluorophenyl)methoxy]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazole
CID 58691554
4-[1-(4-Methoxyphenyl)propan-2-yl]-3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole
CID 58733790
1-(3-Benzyloxy-4-nitrobenzyl)-3-trifluoromethyl-1H-pyrazole
CID 68842349
4-[(2R)-1-(4-methoxyphenyl)propan-2-yl]-3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole
CID 69601671
4-[(2S)-1-(4-methoxyphenyl)propan-2-yl]-3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole
CID 69684838
(4-Nitrophenyl) 4-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butyl carbonate
CID 69839502

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole?
The IUPAC name of 1-ethyl-4-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole (CID 71285913) is 1-ethyl-4-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole.
What is the SMILES notation for 1-ethyl-4-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole?
The canonical SMILES for 1-ethyl-4-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole is CCn1cc(-c2cc([N+](=O)[O-])ccc2-c2ccccc2OC(F)(F)F)cn1.
What is the InChIKey of 1-ethyl-4-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole?
The InChIKey is GXKYARPOHKXOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O3/c1-2-23-11-12(10-22-23)16-9-13(24(25)26)7-8-14(16)15-5-3-4-6-17(15)27-18(19,20)21/h3-11H,2H2,1H3.
What are the key properties of 1-ethyl-4-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole?
1-ethyl-4-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole has a molecular weight of 377.32 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole is sourced from PubChem (CID 71285913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).