5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile

C12H6Cl2F3N3O — CID 1478634

IUPAC5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCn1nc(C(F)(F)F)c(C#N)c1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H6Cl2F3N3O/c1-20-11(7(5-18)10(19-20)12(15,16)17)21-9-3-2-6(13)4-8(9)14/h2-4H,1H3
InChIKeyJOHCMQQIOXCPAZ-UHFFFAOYSA-N
MW336.10 g/mol
LogP4.41
Rot. Bonds2

About 5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile

5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile (PubChem CID 1478634) has the molecular formula C12H6Cl2F3N3O and a molecular weight of 336.10 g/mol. Its IUPAC name is 5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
PubChem CID1478634
Molecular FormulaC12H6Cl2F3N3O
Molecular Weight336.10 g/mol
Exact Mass334.98
IUPAC Name5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCn1nc(C(F)(F)F)c(C#N)c1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H6Cl2F3N3O/c1-20-11(7(5-18)10(19-20)12(15,16)17)21-9-3-2-6(13)4-8(9)14/h2-4H,1H3
InChIKeyJOHCMQQIOXCPAZ-UHFFFAOYSA-N
XLogP4.41
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.10
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile (CID 1478634) is 5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile is Cn1nc(C(F)(F)F)c(C#N)c1Oc1ccc(Cl)cc1Cl.
What is the InChIKey of 5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is JOHCMQQIOXCPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2F3N3O/c1-20-11(7(5-18)10(19-20)12(15,16)17)21-9-3-2-6(13)4-8(9)14/h2-4H,1H3.
What are the key properties of 5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 336.10 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 1478634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).