2-[4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]acetonitrile

C19H14F3N3O2 — CID 21090960

IUPAC2-[4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]acetonitrile
SMILESCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(OCC#N)cc2)cc1
InChIInChI=1S/C19H14F3N3O2/c1-26-15-6-2-13(3-7-15)17-12-18(19(20,21)22)24-25(17)14-4-8-16(9-5-14)27-11-10-23/h2-9,12H,11H2,1H3
InChIKeyVCYLHKVCDHIVKC-UHFFFAOYSA-N
MW373.33 g/mol
LogP4.47
Rot. Bonds5

About 2-[4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]acetonitrile

2-[4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]acetonitrile (PubChem CID 21090960) has the molecular formula C19H14F3N3O2 and a molecular weight of 373.33 g/mol. Its IUPAC name is 2-[4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]acetonitrile
PubChem CID21090960
Molecular FormulaC19H14F3N3O2
Molecular Weight373.33 g/mol
Exact Mass373.10
IUPAC Name2-[4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]acetonitrile
SMILESCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(OCC#N)cc2)cc1
InChIInChI=1S/C19H14F3N3O2/c1-26-15-6-2-13(3-7-15)17-12-18(19(20,21)22)24-25(17)14-4-8-16(9-5-14)27-11-10-23/h2-9,12H,11H2,1H3
InChIKeyVCYLHKVCDHIVKC-UHFFFAOYSA-N
XLogP4.47
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]acetonitrile (CID 21090960) is 2-[4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]acetonitrile is COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(OCC#N)cc2)cc1.
What is the InChIKey of 2-[4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]acetonitrile?
The InChIKey is VCYLHKVCDHIVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O2/c1-26-15-6-2-13(3-7-15)17-12-18(19(20,21)22)24-25(17)14-4-8-16(9-5-14)27-11-10-23/h2-9,12H,11H2,1H3.
What are the key properties of 2-[4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]acetonitrile?
2-[4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]acetonitrile has a molecular weight of 373.33 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]acetonitrile is sourced from PubChem (CID 21090960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).