5-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carbonitrile

C17H12F3N3S — CID 58657305

IUPAC5-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(-c2ccn(CCc3ccc(C(F)(F)F)cc3)n2)s1
InChIInChI=1S/C17H12F3N3S/c18-17(19,20)13-3-1-12(2-4-13)7-9-23-10-8-15(22-23)16-6-5-14(11-21)24-16/h1-6,8,10H,7,9H2
InChIKeyCOUUGDROVUOPTI-UHFFFAOYSA-N
MW347.37 g/mol
LogP4.74
Rot. Bonds4

About 5-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carbonitrile

5-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carbonitrile (PubChem CID 58657305) has the molecular formula C17H12F3N3S and a molecular weight of 347.37 g/mol. Its IUPAC name is 5-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carbonitrile
PubChem CID58657305
Molecular FormulaC17H12F3N3S
Molecular Weight347.37 g/mol
Exact Mass347.07
IUPAC Name5-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(-c2ccn(CCc3ccc(C(F)(F)F)cc3)n2)s1
InChIInChI=1S/C17H12F3N3S/c18-17(19,20)13-3-1-12(2-4-13)7-9-23-10-8-15(22-23)16-6-5-14(11-21)24-16/h1-6,8,10H,7,9H2
InChIKeyCOUUGDROVUOPTI-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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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carbonitrile?
The IUPAC name of 5-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carbonitrile (CID 58657305) is 5-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carbonitrile is N#Cc1ccc(-c2ccn(CCc3ccc(C(F)(F)F)cc3)n2)s1.
What is the InChIKey of 5-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carbonitrile?
The InChIKey is COUUGDROVUOPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3S/c18-17(19,20)13-3-1-12(2-4-13)7-9-23-10-8-15(22-23)16-6-5-14(11-21)24-16/h1-6,8,10H,7,9H2.
What are the key properties of 5-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carbonitrile?
5-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]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-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 58657305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).