1-(5-chloro-2-nitrophenyl)-2-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]ethanone

C19H11ClF3N3O3 — CID 157322754

IUPAC1-(5-chloro-2-nitrophenyl)-2-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]ethanone
SMILESO=C(Cc1cnc(-c2cccc(C(F)(F)F)c2)cn1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H11ClF3N3O3/c20-13-4-5-17(26(28)29)15(7-13)18(27)8-14-9-25-16(10-24-14)11-2-1-3-12(6-11)19(21,22)23/h1-7,9-10H,8H2
InChIKeyBEJBGWZPCDPMCM-UHFFFAOYSA-N
MW421.76 g/mol
LogP5.15
Rot. Bonds5

About 1-(5-chloro-2-nitrophenyl)-2-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]ethanone

1-(5-chloro-2-nitrophenyl)-2-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]ethanone (PubChem CID 157322754) has the molecular formula C19H11ClF3N3O3 and a molecular weight of 421.76 g/mol. Its IUPAC name is 1-(5-chloro-2-nitrophenyl)-2-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]ethanone.

Molecular Properties

Compound Name1-(5-chloro-2-nitrophenyl)-2-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]ethanone
PubChem CID157322754
Molecular FormulaC19H11ClF3N3O3
Molecular Weight421.76 g/mol
Exact Mass421.04
IUPAC Name1-(5-chloro-2-nitrophenyl)-2-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]ethanone
SMILESO=C(Cc1cnc(-c2cccc(C(F)(F)F)c2)cn1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H11ClF3N3O3/c20-13-4-5-17(26(28)29)15(7-13)18(27)8-14-9-25-16(10-24-14)11-2-1-3-12(6-11)19(21,22)23/h1-7,9-10H,8H2
InChIKeyBEJBGWZPCDPMCM-UHFFFAOYSA-N
XLogP5.15
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.76
LogP ≤ 55.15
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

1-(2-nitro-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone
CID 157351678
5-chloro-2-[3-(trifluoromethyl)phenyl]benzamide
CID 118822797
3-nitro-2,6-bis[3-(trifluoromethyl)phenyl]pyridine
CID 134618277
5-chloro-2-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2684275
5-fluoro-2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid
CID 133089636
4-chloro-2-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1105898
(Z)-2-(5-chloro-2-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 5370433
3-bromo-1-[2-nitro-5-(trifluoromethyl)phenyl]propan-1-one
CID 134624624
5-[3-(trifluoromethyl)phenyl]pyrazin-2-amine
CID 20567072
1-(5-chloro-2-methylphenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 114966354
2-[3,5-dichloro-2-[3-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid
CID 134623609
2-(3-chlorophenyl)-1-(5-methyl-2-nitrophenyl)ethanone
CID 65462629

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-nitrophenyl)-2-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]ethanone?
The IUPAC name of 1-(5-chloro-2-nitrophenyl)-2-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]ethanone (CID 157322754) is 1-(5-chloro-2-nitrophenyl)-2-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]ethanone.
What is the SMILES notation for 1-(5-chloro-2-nitrophenyl)-2-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]ethanone?
The canonical SMILES for 1-(5-chloro-2-nitrophenyl)-2-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]ethanone is O=C(Cc1cnc(-c2cccc(C(F)(F)F)c2)cn1)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(5-chloro-2-nitrophenyl)-2-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]ethanone?
The InChIKey is BEJBGWZPCDPMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N3O3/c20-13-4-5-17(26(28)29)15(7-13)18(27)8-14-9-25-16(10-24-14)11-2-1-3-12(6-11)19(21,22)23/h1-7,9-10H,8H2.
What are the key properties of 1-(5-chloro-2-nitrophenyl)-2-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]ethanone?
1-(5-chloro-2-nitrophenyl)-2-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]ethanone has a molecular weight of 421.76 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-nitrophenyl)-2-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]ethanone is sourced from PubChem (CID 157322754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).