3-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole

C17H13F3N2O — CID 46888074

IUPAC3-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole
SMILESCOc1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)[nH]n2)cc1
InChIInChI=1S/C17H13F3N2O/c1-23-14-8-4-12(5-9-14)16-10-15(21-22-16)11-2-6-13(7-3-11)17(18,19)20/h2-10H,1H3,(H,21,22)
InChIKeyCSOVNVVELABEER-UHFFFAOYSA-N
MW318.30 g/mol
LogP4.77
Rot. Bonds3

About 3-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole

3-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole (PubChem CID 46888074) has the molecular formula C17H13F3N2O and a molecular weight of 318.30 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole
PubChem CID46888074
Molecular FormulaC17H13F3N2O
Molecular Weight318.30 g/mol
Exact Mass318.10
IUPAC Name3-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole
SMILESCOc1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)[nH]n2)cc1
InChIInChI=1S/C17H13F3N2O/c1-23-14-8-4-12(5-9-14)16-10-15(21-22-16)11-2-6-13(7-3-11)17(18,19)20/h2-10H,1H3,(H,21,22)
InChIKeyCSOVNVVELABEER-UHFFFAOYSA-N
XLogP4.77
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole?
The IUPAC name of 3-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole (CID 46888074) is 3-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole.
What is the SMILES notation for 3-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole?
The canonical SMILES for 3-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole is COc1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)[nH]n2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole?
The InChIKey is CSOVNVVELABEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O/c1-23-14-8-4-12(5-9-14)16-10-15(21-22-16)11-2-6-13(7-3-11)17(18,19)20/h2-10H,1H3,(H,21,22).
What are the key properties of 3-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole?
3-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole has a molecular weight of 318.30 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole is sourced from PubChem (CID 46888074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).