4-(4-methoxyphenyl)-2-phenyl-5-(trifluoromethyl)pyrazole-3-carbonitrile

C18H12F3N3O — CID 172842617

IUPAC4-(4-methoxyphenyl)-2-phenyl-5-(trifluoromethyl)pyrazole-3-carbonitrile
SMILESCOc1ccc(-c2c(C(F)(F)F)nn(-c3ccccc3)c2C#N)cc1
InChIInChI=1S/C18H12F3N3O/c1-25-14-9-7-12(8-10-14)16-15(11-22)24(13-5-3-2-4-6-13)23-17(16)18(19,20)21/h2-10H,1H3
InChIKeyWZORHSIYVYVXIP-UHFFFAOYSA-N
MW343.31 g/mol
LogP4.44
Rot. Bonds3

About 4-(4-methoxyphenyl)-2-phenyl-5-(trifluoromethyl)pyrazole-3-carbonitrile

4-(4-methoxyphenyl)-2-phenyl-5-(trifluoromethyl)pyrazole-3-carbonitrile (PubChem CID 172842617) has the molecular formula C18H12F3N3O and a molecular weight of 343.31 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-phenyl-5-(trifluoromethyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2-phenyl-5-(trifluoromethyl)pyrazole-3-carbonitrile
PubChem CID172842617
Molecular FormulaC18H12F3N3O
Molecular Weight343.31 g/mol
Exact Mass343.09
IUPAC Name4-(4-methoxyphenyl)-2-phenyl-5-(trifluoromethyl)pyrazole-3-carbonitrile
SMILESCOc1ccc(-c2c(C(F)(F)F)nn(-c3ccccc3)c2C#N)cc1
InChIInChI=1S/C18H12F3N3O/c1-25-14-9-7-12(8-10-14)16-15(11-22)24(13-5-3-2-4-6-13)23-17(16)18(19,20)21/h2-10H,1H3
InChIKeyWZORHSIYVYVXIP-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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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2-phenyl-5-(trifluoromethyl)pyrazole-3-carbonitrile?
The IUPAC name of 4-(4-methoxyphenyl)-2-phenyl-5-(trifluoromethyl)pyrazole-3-carbonitrile (CID 172842617) is 4-(4-methoxyphenyl)-2-phenyl-5-(trifluoromethyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 4-(4-methoxyphenyl)-2-phenyl-5-(trifluoromethyl)pyrazole-3-carbonitrile?
The canonical SMILES for 4-(4-methoxyphenyl)-2-phenyl-5-(trifluoromethyl)pyrazole-3-carbonitrile is COc1ccc(-c2c(C(F)(F)F)nn(-c3ccccc3)c2C#N)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2-phenyl-5-(trifluoromethyl)pyrazole-3-carbonitrile?
The InChIKey is WZORHSIYVYVXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O/c1-25-14-9-7-12(8-10-14)16-15(11-22)24(13-5-3-2-4-6-13)23-17(16)18(19,20)21/h2-10H,1H3.
What are the key properties of 4-(4-methoxyphenyl)-2-phenyl-5-(trifluoromethyl)pyrazole-3-carbonitrile?
4-(4-methoxyphenyl)-2-phenyl-5-(trifluoromethyl)pyrazole-3-carbonitrile 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-(4-methoxyphenyl)-2-phenyl-5-(trifluoromethyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 172842617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).