3-[5-(2,4-dichloro-5-hydroxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enenitrile

C14H8Cl2F3N3O2 — CID 68710520

IUPAC3-[5-(2,4-dichloro-5-hydroxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enenitrile
SMILESCn1nc(C(F)(F)F)c(C=CC#N)c1Oc1cc(O)c(Cl)cc1Cl
InChIInChI=1S/C14H8Cl2F3N3O2/c1-22-13(24-11-6-10(23)8(15)5-9(11)16)7(3-2-4-20)12(21-22)14(17,18)19/h2-3,5-6,23H,1H3
InChIKeyILJCATSAJRWJBB-UHFFFAOYSA-N
MW378.14 g/mol
LogP4.78
Rot. Bonds3

About 3-[5-(2,4-dichloro-5-hydroxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enenitrile

3-[5-(2,4-dichloro-5-hydroxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enenitrile (PubChem CID 68710520) has the molecular formula C14H8Cl2F3N3O2 and a molecular weight of 378.14 g/mol. Its IUPAC name is 3-[5-(2,4-dichloro-5-hydroxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[5-(2,4-dichloro-5-hydroxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enenitrile
PubChem CID68710520
Molecular FormulaC14H8Cl2F3N3O2
Molecular Weight378.14 g/mol
Exact Mass376.99
IUPAC Name3-[5-(2,4-dichloro-5-hydroxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enenitrile
SMILESCn1nc(C(F)(F)F)c(C=CC#N)c1Oc1cc(O)c(Cl)cc1Cl
InChIInChI=1S/C14H8Cl2F3N3O2/c1-22-13(24-11-6-10(23)8(15)5-9(11)16)7(3-2-4-20)12(21-22)14(17,18)19/h2-3,5-6,23H,1H3
InChIKeyILJCATSAJRWJBB-UHFFFAOYSA-N
XLogP4.78
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.14
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,4-dichloro-5-hydroxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enenitrile?
The IUPAC name of 3-[5-(2,4-dichloro-5-hydroxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enenitrile (CID 68710520) is 3-[5-(2,4-dichloro-5-hydroxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enenitrile.
What is the SMILES notation for 3-[5-(2,4-dichloro-5-hydroxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enenitrile?
The canonical SMILES for 3-[5-(2,4-dichloro-5-hydroxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enenitrile is Cn1nc(C(F)(F)F)c(C=CC#N)c1Oc1cc(O)c(Cl)cc1Cl.
What is the InChIKey of 3-[5-(2,4-dichloro-5-hydroxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enenitrile?
The InChIKey is ILJCATSAJRWJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2F3N3O2/c1-22-13(24-11-6-10(23)8(15)5-9(11)16)7(3-2-4-20)12(21-22)14(17,18)19/h2-3,5-6,23H,1H3.
What are the key properties of 3-[5-(2,4-dichloro-5-hydroxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enenitrile?
3-[5-(2,4-dichloro-5-hydroxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enenitrile has a molecular weight of 378.14 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,4-dichloro-5-hydroxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 68710520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).