1-cyclohexyl-5-[2,6-dichloro-4-(trifluoromethyl)anilino]pyrazole-3,4-dicarbonitrile

C18H14Cl2F3N5 — CID 11048222

IUPAC1-cyclohexyl-5-[2,6-dichloro-4-(trifluoromethyl)anilino]pyrazole-3,4-dicarbonitrile
SMILESN#Cc1nn(C2CCCCC2)c(Nc2c(Cl)cc(C(F)(F)F)cc2Cl)c1C#N
InChIInChI=1S/C18H14Cl2F3N5/c19-13-6-10(18(21,22)23)7-14(20)16(13)26-17-12(8-24)15(9-25)27-28(17)11-4-2-1-3-5-11/h6-7,11,26H,1-5H2
InChIKeySZFXJPWSAKIZJR-UHFFFAOYSA-N
MW428.25 g/mol
LogP6.20
Rot. Bonds3

About 1-cyclohexyl-5-[2,6-dichloro-4-(trifluoromethyl)anilino]pyrazole-3,4-dicarbonitrile

1-cyclohexyl-5-[2,6-dichloro-4-(trifluoromethyl)anilino]pyrazole-3,4-dicarbonitrile (PubChem CID 11048222) has the molecular formula C18H14Cl2F3N5 and a molecular weight of 428.25 g/mol. Its IUPAC name is 1-cyclohexyl-5-[2,6-dichloro-4-(trifluoromethyl)anilino]pyrazole-3,4-dicarbonitrile.

Molecular Properties

Compound Name1-cyclohexyl-5-[2,6-dichloro-4-(trifluoromethyl)anilino]pyrazole-3,4-dicarbonitrile
PubChem CID11048222
Molecular FormulaC18H14Cl2F3N5
Molecular Weight428.25 g/mol
Exact Mass427.06
IUPAC Name1-cyclohexyl-5-[2,6-dichloro-4-(trifluoromethyl)anilino]pyrazole-3,4-dicarbonitrile
SMILESN#Cc1nn(C2CCCCC2)c(Nc2c(Cl)cc(C(F)(F)F)cc2Cl)c1C#N
InChIInChI=1S/C18H14Cl2F3N5/c19-13-6-10(18(21,22)23)7-14(20)16(13)26-17-12(8-24)15(9-25)27-28(17)11-4-2-1-3-5-11/h6-7,11,26H,1-5H2
InChIKeySZFXJPWSAKIZJR-UHFFFAOYSA-N
XLogP6.20
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.25
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-5-[2,6-dichloro-4-(trifluoromethyl)anilino]pyrazole-3,4-dicarbonitrile?
The IUPAC name of 1-cyclohexyl-5-[2,6-dichloro-4-(trifluoromethyl)anilino]pyrazole-3,4-dicarbonitrile (CID 11048222) is 1-cyclohexyl-5-[2,6-dichloro-4-(trifluoromethyl)anilino]pyrazole-3,4-dicarbonitrile.
What is the SMILES notation for 1-cyclohexyl-5-[2,6-dichloro-4-(trifluoromethyl)anilino]pyrazole-3,4-dicarbonitrile?
The canonical SMILES for 1-cyclohexyl-5-[2,6-dichloro-4-(trifluoromethyl)anilino]pyrazole-3,4-dicarbonitrile is N#Cc1nn(C2CCCCC2)c(Nc2c(Cl)cc(C(F)(F)F)cc2Cl)c1C#N.
What is the InChIKey of 1-cyclohexyl-5-[2,6-dichloro-4-(trifluoromethyl)anilino]pyrazole-3,4-dicarbonitrile?
The InChIKey is SZFXJPWSAKIZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F3N5/c19-13-6-10(18(21,22)23)7-14(20)16(13)26-17-12(8-24)15(9-25)27-28(17)11-4-2-1-3-5-11/h6-7,11,26H,1-5H2.
What are the key properties of 1-cyclohexyl-5-[2,6-dichloro-4-(trifluoromethyl)anilino]pyrazole-3,4-dicarbonitrile?
1-cyclohexyl-5-[2,6-dichloro-4-(trifluoromethyl)anilino]pyrazole-3,4-dicarbonitrile has a molecular weight of 428.25 g/mol, XLogP of 6.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5-[2,6-dichloro-4-(trifluoromethyl)anilino]pyrazole-3,4-dicarbonitrile is sourced from PubChem (CID 11048222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).