4-[5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)pyrazol-1-yl]phenol

C18H13F3N2O — CID 58948777

IUPAC4-[5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)pyrazol-1-yl]phenol
SMILESOc1ccc(-n2nc(C(F)(F)F)cc2/C=C/c2ccccc2)cc1
InChIInChI=1S/C18H13F3N2O/c19-18(20,21)17-12-15(7-6-13-4-2-1-3-5-13)23(22-17)14-8-10-16(24)11-9-14/h1-12,24H/b7-6+
InChIKeyVRYGAMGHRZFBCV-VOTSOKGWSA-N
MW330.31 g/mol
LogP4.77
Rot. Bonds3

About 4-[5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)pyrazol-1-yl]phenol

4-[5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)pyrazol-1-yl]phenol (PubChem CID 58948777) has the molecular formula C18H13F3N2O and a molecular weight of 330.31 g/mol. Its IUPAC name is 4-[5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)pyrazol-1-yl]phenol.

Molecular Properties

Compound Name4-[5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)pyrazol-1-yl]phenol
PubChem CID58948777
Molecular FormulaC18H13F3N2O
Molecular Weight330.31 g/mol
Exact Mass330.10
IUPAC Name4-[5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)pyrazol-1-yl]phenol
SMILESOc1ccc(-n2nc(C(F)(F)F)cc2/C=C/c2ccccc2)cc1
InChIInChI=1S/C18H13F3N2O/c19-18(20,21)17-12-15(7-6-13-4-2-1-3-5-13)23(22-17)14-8-10-16(24)11-9-14/h1-12,24H/b7-6+
InChIKeyVRYGAMGHRZFBCV-VOTSOKGWSA-N
XLogP4.77
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)pyrazol-1-yl]phenol?
The IUPAC name of 4-[5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)pyrazol-1-yl]phenol (CID 58948777) is 4-[5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)pyrazol-1-yl]phenol.
What is the SMILES notation for 4-[5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)pyrazol-1-yl]phenol?
The canonical SMILES for 4-[5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)pyrazol-1-yl]phenol is Oc1ccc(-n2nc(C(F)(F)F)cc2/C=C/c2ccccc2)cc1.
What is the InChIKey of 4-[5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)pyrazol-1-yl]phenol?
The InChIKey is VRYGAMGHRZFBCV-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H13F3N2O/c19-18(20,21)17-12-15(7-6-13-4-2-1-3-5-13)23(22-17)14-8-10-16(24)11-9-14/h1-12,24H/b7-6+.
What are the key properties of 4-[5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)pyrazol-1-yl]phenol?
4-[5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)pyrazol-1-yl]phenol has a molecular weight of 330.31 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)pyrazol-1-yl]phenol is sourced from PubChem (CID 58948777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).