1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(3-methylbutylamino)pyrazole-4-carbonitrile

C16H15Cl2F3N4 — CID 70523504

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(3-methylbutylamino)pyrazole-4-carbonitrile
SMILESCC(C)CCNc1c(C#N)cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H15Cl2F3N4/c1-9(2)3-4-23-15-10(7-22)8-24-25(15)14-12(17)5-11(6-13(14)18)16(19,20)21/h5-6,8-9,23H,3-4H2,1-2H3
InChIKeyIDYYNBMOCOVTTJ-UHFFFAOYSA-N
MW391.22 g/mol
LogP5.53
Rot. Bonds5

About 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(3-methylbutylamino)pyrazole-4-carbonitrile

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(3-methylbutylamino)pyrazole-4-carbonitrile (PubChem CID 70523504) has the molecular formula C16H15Cl2F3N4 and a molecular weight of 391.22 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(3-methylbutylamino)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(3-methylbutylamino)pyrazole-4-carbonitrile
PubChem CID70523504
Molecular FormulaC16H15Cl2F3N4
Molecular Weight391.22 g/mol
Exact Mass390.06
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(3-methylbutylamino)pyrazole-4-carbonitrile
SMILESCC(C)CCNc1c(C#N)cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H15Cl2F3N4/c1-9(2)3-4-23-15-10(7-22)8-24-25(15)14-12(17)5-11(6-13(14)18)16(19,20)21/h5-6,8-9,23H,3-4H2,1-2H3
InChIKeyIDYYNBMOCOVTTJ-UHFFFAOYSA-N
XLogP5.53
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.22
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(3-methylbutylamino)pyrazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(3-methylbutylamino)pyrazole-4-carbonitrile?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(3-methylbutylamino)pyrazole-4-carbonitrile (CID 70523504) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(3-methylbutylamino)pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(3-methylbutylamino)pyrazole-4-carbonitrile?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(3-methylbutylamino)pyrazole-4-carbonitrile is CC(C)CCNc1c(C#N)cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(3-methylbutylamino)pyrazole-4-carbonitrile?
The InChIKey is IDYYNBMOCOVTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2F3N4/c1-9(2)3-4-23-15-10(7-22)8-24-25(15)14-12(17)5-11(6-13(14)18)16(19,20)21/h5-6,8-9,23H,3-4H2,1-2H3.
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(3-methylbutylamino)pyrazole-4-carbonitrile?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(3-methylbutylamino)pyrazole-4-carbonitrile has a molecular weight of 391.22 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(3-methylbutylamino)pyrazole-4-carbonitrile is sourced from PubChem (CID 70523504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).