5-[1-(2-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonitrile

C17H12F3N3S — CID 58657299

IUPAC5-[1-(2-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(-c2cc(C(F)(F)F)n(CCc3ccccc3)n2)s1
InChIInChI=1S/C17H12F3N3S/c18-17(19,20)16-10-14(15-7-6-13(11-21)24-15)22-23(16)9-8-12-4-2-1-3-5-12/h1-7,10H,8-9H2
InChIKeyWECDGDHLEIKHSQ-UHFFFAOYSA-N
MW347.37 g/mol
LogP4.74
Rot. Bonds4

About 5-[1-(2-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonitrile

5-[1-(2-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonitrile (PubChem CID 58657299) has the molecular formula C17H12F3N3S and a molecular weight of 347.37 g/mol. Its IUPAC name is 5-[1-(2-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[1-(2-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonitrile
PubChem CID58657299
Molecular FormulaC17H12F3N3S
Molecular Weight347.37 g/mol
Exact Mass347.07
IUPAC Name5-[1-(2-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(-c2cc(C(F)(F)F)n(CCc3ccccc3)n2)s1
InChIInChI=1S/C17H12F3N3S/c18-17(19,20)16-10-14(15-7-6-13(11-21)24-15)22-23(16)9-8-12-4-2-1-3-5-12/h1-7,10H,8-9H2
InChIKeyWECDGDHLEIKHSQ-UHFFFAOYSA-N
XLogP4.74
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,4-Difluorophenyl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
CID 68655604
2-benzoyl-3-{5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]-2-thienyl}acrylonitrile
CID 5715773
1-(4-Methylphenyl)-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole
CID 2812745
2-[[5-[1-Methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]-2-thienyl]methylene]propanedinitrile
CID 2821035
4-[5-Thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
CID 71727429
4-[5-Thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide
CID 71727534
(NZ)-N-[1-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]-2-phenylsulfanylethylidene]hydroxylamine
CID 136230106
1-[(2-Fluorophenyl)methyl]-5-phenyl-3-thiophen-2-ylpyrazole
CID 177650909
1-[(3-Fluorophenyl)methyl]-5-phenyl-3-thiophen-2-ylpyrazole
CID 177651141
1-Methyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole
CID 4076860
1-Phenyl-3-(trifluoromethyl)-5-(2-thienyl)-1H-pyrazole
CID 2804164
5-(1-Methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)thiophene-2-carbonitrile
CID 74766090

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonitrile?
The IUPAC name of 5-[1-(2-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonitrile (CID 58657299) is 5-[1-(2-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[1-(2-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[1-(2-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonitrile is N#Cc1ccc(-c2cc(C(F)(F)F)n(CCc3ccccc3)n2)s1.
What is the InChIKey of 5-[1-(2-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonitrile?
The InChIKey is WECDGDHLEIKHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3S/c18-17(19,20)16-10-14(15-7-6-13(11-21)24-15)22-23(16)9-8-12-4-2-1-3-5-12/h1-7,10H,8-9H2.
What are the key properties of 5-[1-(2-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonitrile?
5-[1-(2-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonitrile has a molecular weight of 347.37 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 58657299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).