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

C19H11Cl2F3N4 — CID 139067570

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-methylphenyl)methylideneamino]pyrazole-3-carbonitrile
SMILESCc1ccc(/C=N/c2cc(C#N)nn2-c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C19H11Cl2F3N4/c1-11-2-4-12(5-3-11)10-26-17-8-14(9-25)27-28(17)18-15(20)6-13(7-16(18)21)19(22,23)24/h2-8,10H,1H3/b26-10+
InChIKeyUOPORYHFXUYAON-NSKAYECMSA-N
MW423.23 g/mol
LogP6.13
Rot. Bonds3

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

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-methylphenyl)methylideneamino]pyrazole-3-carbonitrile (PubChem CID 139067570) has the molecular formula C19H11Cl2F3N4 and a molecular weight of 423.23 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-methylphenyl)methylideneamino]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-methylphenyl)methylideneamino]pyrazole-3-carbonitrile
PubChem CID139067570
Molecular FormulaC19H11Cl2F3N4
Molecular Weight423.23 g/mol
Exact Mass422.03
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-methylphenyl)methylideneamino]pyrazole-3-carbonitrile
SMILESCc1ccc(/C=N/c2cc(C#N)nn2-c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C19H11Cl2F3N4/c1-11-2-4-12(5-3-11)10-26-17-8-14(9-25)27-28(17)18-15(20)6-13(7-16(18)21)19(22,23)24/h2-8,10H,1H3/b26-10+
InChIKeyUOPORYHFXUYAON-NSKAYECMSA-N
XLogP6.13
TPSA53.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.23
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methylphenyl)methylideneamino]pyrazole-3-carbonitrile?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-methylphenyl)methylideneamino]pyrazole-3-carbonitrile (CID 139067570) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-methylphenyl)methylideneamino]pyrazole-3-carbonitrile.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-methylphenyl)methylideneamino]pyrazole-3-carbonitrile?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-methylphenyl)methylideneamino]pyrazole-3-carbonitrile is Cc1ccc(/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-methylphenyl)methylideneamino]pyrazole-3-carbonitrile?
The InChIKey is UOPORYHFXUYAON-NSKAYECMSA-N. The full InChI is InChI=1S/C19H11Cl2F3N4/c1-11-2-4-12(5-3-11)10-26-17-8-14(9-25)27-28(17)18-15(20)6-13(7-16(18)21)19(22,23)24/h2-8,10H,1H3/b26-10+.
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-methylphenyl)methylideneamino]pyrazole-3-carbonitrile?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-methylphenyl)methylideneamino]pyrazole-3-carbonitrile has a molecular weight of 423.23 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 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-[(E)-(4-methylphenyl)methylideneamino]pyrazole-3-carbonitrile is sourced from PubChem (CID 139067570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).