1-benzyl-5-[5-(3-methylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole

C22H17F3N2S — CID 143385418

IUPAC1-benzyl-5-[5-(3-methylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
SMILESCc1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3Cc3ccccc3)s2)c1
InChIInChI=1S/C22H17F3N2S/c1-15-6-5-9-17(12-15)19-10-11-20(28-19)18-13-21(22(23,24)25)26-27(18)14-16-7-3-2-4-8-16/h2-13H,14H2,1H3
InChIKeyFOLSPXZMAQDFRV-UHFFFAOYSA-N
MW398.45 g/mol
LogP6.65
Rot. Bonds4

About 1-benzyl-5-[5-(3-methylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole

1-benzyl-5-[5-(3-methylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole (PubChem CID 143385418) has the molecular formula C22H17F3N2S and a molecular weight of 398.45 g/mol. Its IUPAC name is 1-benzyl-5-[5-(3-methylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-benzyl-5-[5-(3-methylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
PubChem CID143385418
Molecular FormulaC22H17F3N2S
Molecular Weight398.45 g/mol
Exact Mass398.11
IUPAC Name1-benzyl-5-[5-(3-methylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
SMILESCc1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3Cc3ccccc3)s2)c1
InChIInChI=1S/C22H17F3N2S/c1-15-6-5-9-17(12-15)19-10-11-20(28-19)18-13-21(22(23,24)25)26-27(18)14-16-7-3-2-4-8-16/h2-13H,14H2,1H3
InChIKeyFOLSPXZMAQDFRV-UHFFFAOYSA-N
XLogP6.65
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.45
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,4-Difluorophenyl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
CID 68655604
5-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 16191379
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,3,5-trimethyl-N-(3-methyl-1-benzothiophen-2-yl)pyrazole-4-sulfonamide
CID 66906594
3-[3-(3-methyl-2-thienyl)phenyl]-1-(3-pyrrolidinylmethyl)-1H-pyrazole
CID 45202806
3-(2-Fluorophenyl)-5-methyl-2-(thiophen-3-ylmethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole
CID 168280086
1-(4-Methylphenyl)-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole
CID 2812745
3-(4-fluorophenyl)-4-[(3R)-2-nitroso-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
CID 57392487
3-(4-Fluorophenyl)-4-[2-nitroso-5-(2-thienyl)-3,4-dihydropyrazol-3-yl]-1-phenyl-pyrazole
CID 71593243
(NZ)-N-[1-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]-2-phenylsulfanylethylidene]hydroxylamine
CID 136230106
(NZ)-N-[1-(1-methyl-3-phenylpyrazol-5-yl)-2-phenylsulfanylethylidene]hydroxylamine
CID 136230152
1-[(2-Fluorophenyl)methyl]-5-phenyl-3-thiophen-2-ylpyrazole
CID 177650909
1-[(3-Fluorophenyl)methyl]-5-phenyl-3-thiophen-2-ylpyrazole
CID 177651141

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[5-(3-methylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-benzyl-5-[5-(3-methylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole (CID 143385418) is 1-benzyl-5-[5-(3-methylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-benzyl-5-[5-(3-methylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-benzyl-5-[5-(3-methylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole is Cc1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3Cc3ccccc3)s2)c1.
What is the InChIKey of 1-benzyl-5-[5-(3-methylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
The InChIKey is FOLSPXZMAQDFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2S/c1-15-6-5-9-17(12-15)19-10-11-20(28-19)18-13-21(22(23,24)25)26-27(18)14-16-7-3-2-4-8-16/h2-13H,14H2,1H3.
What are the key properties of 1-benzyl-5-[5-(3-methylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
1-benzyl-5-[5-(3-methylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole has a molecular weight of 398.45 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[5-(3-methylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 143385418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).