1-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyrazole;platinum(2+);1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone

C18H10F9N3OPt — CID 59431379

IUPAC1-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyrazole;platinum(2+);1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone
SMILESCC(=O)c1cc(C(F)(F)F)c[n-]1.FC(F)(F)c1[c-]c(-n2cccn2)cc(C(F)(F)F)c1.[Pt+2]
InChIInChI=1S/C11H5F6N2.C7H6F3NO.Pt/c12-10(13,14)7-4-8(11(15,16)17)6-9(5-7)19-3-1-2-18-19;1-4(12)6-2-5(3-11-6)7(8,9)10;/h1-5H;2-3H,1H3,(H,11,12);/q-1;;+2/p-1
InChIKeyRELCWKFILCLORS-UHFFFAOYSA-M
MW650.36 g/mol
LogP5.57
Rot. Bonds2

About 1-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyrazole;platinum(2+);1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone

1-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyrazole;platinum(2+);1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone (PubChem CID 59431379) has the molecular formula C18H10F9N3OPt and a molecular weight of 650.36 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyrazole;platinum(2+);1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyrazole;platinum(2+);1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone
PubChem CID59431379
Molecular FormulaC18H10F9N3OPt
Molecular Weight650.36 g/mol
Exact Mass650.03
IUPAC Name1-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyrazole;platinum(2+);1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone
SMILESCC(=O)c1cc(C(F)(F)F)c[n-]1.FC(F)(F)c1[c-]c(-n2cccn2)cc(C(F)(F)F)c1.[Pt+2]
InChIInChI=1S/C11H5F6N2.C7H6F3NO.Pt/c12-10(13,14)7-4-8(11(15,16)17)6-9(5-7)19-3-1-2-18-19;1-4(12)6-2-5(3-11-6)7(8,9)10;/h1-5H;2-3H,1H3,(H,11,12);/q-1;;+2/p-1
InChIKeyRELCWKFILCLORS-UHFFFAOYSA-M
XLogP5.57
TPSA48.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.36
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

Iridium;1-pyrrol-1-id-2-ylethanone;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole
CID 59431388
Iridium;1-(3-methylbenzene-6-id-1-yl)pyrazole;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone
CID 59431394
Ethane;1-[1-(pyridin-4-ylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]butan-1-one
CID 155718568
2-[2-(Trifluoromethyl)-4-pyridinyl]-5,6-dihydropyrrolo[2,1-e]pyrazol-4-one
CID 177050871
1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
CID 177051191
1-(2,5-Dimethyl-1-phenylpyrrol-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 47073949
1-(1-Ethyl-2,5-dimethylpyrrol-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 61564255
2-[3-(Trifluoromethyl)pyrazol-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 61631309
1-(1-Methylpyrrol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 61631449
1-(1-Ethyl-2,5-dimethylpyrrol-3-yl)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 64176741
2-[4-(Trifluoromethyl)pyrazol-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 64177432
1-(1-Methylpyrrol-2-yl)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 64178968

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyrazole;platinum(2+);1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyrazole;platinum(2+);1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone (CID 59431379) is 1-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyrazole;platinum(2+);1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyrazole;platinum(2+);1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyrazole;platinum(2+);1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone is CC(=O)c1cc(C(F)(F)F)c[n-]1.FC(F)(F)c1[c-]c(-n2cccn2)cc(C(F)(F)F)c1.[Pt+2].
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyrazole;platinum(2+);1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone?
The InChIKey is RELCWKFILCLORS-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H5F6N2.C7H6F3NO.Pt/c12-10(13,14)7-4-8(11(15,16)17)6-9(5-7)19-3-1-2-18-19;1-4(12)6-2-5(3-11-6)7(8,9)10;/h1-5H;2-3H,1H3,(H,11,12);/q-1;;+2/p-1.
What are the key properties of 1-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyrazole;platinum(2+);1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone?
1-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyrazole;platinum(2+);1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone has a molecular weight of 650.36 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyrazole;platinum(2+);1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone is sourced from PubChem (CID 59431379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).