4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile

C18H12F3N3O — CID 21090956

IUPAC4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
SMILESCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H12F3N3O/c1-25-15-8-4-13(5-9-15)16-10-17(18(19,20)21)23-24(16)14-6-2-12(11-22)3-7-14/h2-10H,1H3
InChIKeyCGIFDCBIWRRZLD-UHFFFAOYSA-N
MW343.31 g/mol
LogP4.44
Rot. Bonds3

About 4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile

4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile (PubChem CID 21090956) has the molecular formula C18H12F3N3O and a molecular weight of 343.31 g/mol. Its IUPAC name is 4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
PubChem CID21090956
Molecular FormulaC18H12F3N3O
Molecular Weight343.31 g/mol
Exact Mass343.09
IUPAC Name4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
SMILESCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H12F3N3O/c1-25-15-8-4-13(5-9-15)16-10-17(18(19,20)21)23-24(16)14-6-2-12(11-22)3-7-14/h2-10H,1H3
InChIKeyCGIFDCBIWRRZLD-UHFFFAOYSA-N
XLogP4.44
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Deracoxib
CID 3058754
4-[5-(4-Methoxy-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 9865547
4-[3-Difluoromethyl-5-(4-methoxy-phenyl)-pyrazol-1-yl]-benzenesulfonamide
CID 9929697
1-(4-Chloro-phenyl)-5-(4-methoxy-phenyl)-3-trifluoromethyl-1H-pyrazole
CID 10360688
1,5-Bis(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole
CID 10569712
4-[5-(3,5-Difluoro-4-methoxy-phenyl)-3-difluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10835645
4-[5-(4-(111C)methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 54770966
6-Amino-1,4-dihydro-4-(4-methoxyphenyl)-3-methyl-1-phenylpyrano[2,3-c]pyrazole-5-carbonitrile
CID 326812
5-(4-Methoxyphenyl)-1,3-diphenyl-1H-pyrazole
CID 14532339
3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carbonitrile
CID 880209
3-Fluoro-4-[5-(4-methoxy-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 9888058
4-[2-(4-Methoxy-phenyl)-5-trifluoromethyl-2H-pyrazol-3-yl]-phenylamine
CID 44291754

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile (CID 21090956) is 4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile is COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
The InChIKey is CGIFDCBIWRRZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O/c1-25-15-8-4-13(5-9-15)16-10-17(18(19,20)21)23-24(16)14-6-2-12(11-22)3-7-14/h2-10H,1H3.
What are the key properties of 4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile has a molecular weight of 343.31 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 21090956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).