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

C20H14Cl2F3N5 — CID 139067520

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-[4-(dimethylamino)phenyl]methylideneamino]pyrazole-3-carbonitrile
SMILESCN(C)c1ccc(/C=N/c2cc(C#N)nn2-c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C20H14Cl2F3N5/c1-29(2)15-5-3-12(4-6-15)11-27-18-9-14(10-26)28-30(18)19-16(21)7-13(8-17(19)22)20(23,24)25/h3-9,11H,1-2H3/b27-11+
InChIKeyXPWKPRGOFQDDDN-LUOAPIJWSA-N
MW452.27 g/mol
LogP5.89
Rot. Bonds4

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

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-[4-(dimethylamino)phenyl]methylideneamino]pyrazole-3-carbonitrile (PubChem CID 139067520) has the molecular formula C20H14Cl2F3N5 and a molecular weight of 452.27 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-[4-(dimethylamino)phenyl]methylideneamino]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-[4-(dimethylamino)phenyl]methylideneamino]pyrazole-3-carbonitrile
PubChem CID139067520
Molecular FormulaC20H14Cl2F3N5
Molecular Weight452.27 g/mol
Exact Mass451.06
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-[4-(dimethylamino)phenyl]methylideneamino]pyrazole-3-carbonitrile
SMILESCN(C)c1ccc(/C=N/c2cc(C#N)nn2-c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C20H14Cl2F3N5/c1-29(2)15-5-3-12(4-6-15)11-27-18-9-14(10-26)28-30(18)19-16(21)7-13(8-17(19)22)20(23,24)25/h3-9,11H,1-2H3/b27-11+
InChIKeyXPWKPRGOFQDDDN-LUOAPIJWSA-N
XLogP5.89
TPSA57.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.27
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-[4-(dimethylamino)phenyl]methylideneamino]pyrazole-3-carbonitrile?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-[4-(dimethylamino)phenyl]methylideneamino]pyrazole-3-carbonitrile (CID 139067520) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-[4-(dimethylamino)phenyl]methylideneamino]pyrazole-3-carbonitrile.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-[4-(dimethylamino)phenyl]methylideneamino]pyrazole-3-carbonitrile?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-[4-(dimethylamino)phenyl]methylideneamino]pyrazole-3-carbonitrile is CN(C)c1ccc(/C=N/c2cc(C#N)nn2-c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-[4-(dimethylamino)phenyl]methylideneamino]pyrazole-3-carbonitrile?
The InChIKey is XPWKPRGOFQDDDN-LUOAPIJWSA-N. The full InChI is InChI=1S/C20H14Cl2F3N5/c1-29(2)15-5-3-12(4-6-15)11-27-18-9-14(10-26)28-30(18)19-16(21)7-13(8-17(19)22)20(23,24)25/h3-9,11H,1-2H3/b27-11+.
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-[4-(dimethylamino)phenyl]methylideneamino]pyrazole-3-carbonitrile?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-[4-(dimethylamino)phenyl]methylideneamino]pyrazole-3-carbonitrile has a molecular weight of 452.27 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-[4-(dimethylamino)phenyl]methylideneamino]pyrazole-3-carbonitrile is sourced from PubChem (CID 139067520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).