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

C19H11Cl2F3N4O — CID 139067660

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-methoxyphenyl)methylideneamino]pyrazole-3-carbonitrile
SMILESCOc1ccc(/C=N/c2cc(C#N)nn2-c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C19H11Cl2F3N4O/c1-29-14-4-2-11(3-5-14)10-26-17-8-13(9-25)27-28(17)18-15(20)6-12(7-16(18)21)19(22,23)24/h2-8,10H,1H3/b26-10+
InChIKeyMJEPMIMDZRQIAW-NSKAYECMSA-N
MW439.22 g/mol
LogP5.83
Rot. Bonds4

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

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-methoxyphenyl)methylideneamino]pyrazole-3-carbonitrile (PubChem CID 139067660) has the molecular formula C19H11Cl2F3N4O and a molecular weight of 439.22 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-methoxyphenyl)methylideneamino]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-methoxyphenyl)methylideneamino]pyrazole-3-carbonitrile
PubChem CID139067660
Molecular FormulaC19H11Cl2F3N4O
Molecular Weight439.22 g/mol
Exact Mass438.03
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-methoxyphenyl)methylideneamino]pyrazole-3-carbonitrile
SMILESCOc1ccc(/C=N/c2cc(C#N)nn2-c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C19H11Cl2F3N4O/c1-29-14-4-2-11(3-5-14)10-26-17-8-13(9-25)27-28(17)18-15(20)6-12(7-16(18)21)19(22,23)24/h2-8,10H,1H3/b26-10+
InChIKeyMJEPMIMDZRQIAW-NSKAYECMSA-N
XLogP5.83
TPSA63.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.22
LogP ≤ 55.83
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-methoxyphenyl)methylideneamino]pyrazole-3-carbonitrile?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-methoxyphenyl)methylideneamino]pyrazole-3-carbonitrile (CID 139067660) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-methoxyphenyl)methylideneamino]pyrazole-3-carbonitrile.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-methoxyphenyl)methylideneamino]pyrazole-3-carbonitrile?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-methoxyphenyl)methylideneamino]pyrazole-3-carbonitrile is COc1ccc(/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-methoxyphenyl)methylideneamino]pyrazole-3-carbonitrile?
The InChIKey is MJEPMIMDZRQIAW-NSKAYECMSA-N. The full InChI is InChI=1S/C19H11Cl2F3N4O/c1-29-14-4-2-11(3-5-14)10-26-17-8-13(9-25)27-28(17)18-15(20)6-12(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-methoxyphenyl)methylideneamino]pyrazole-3-carbonitrile?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-(4-methoxyphenyl)methylideneamino]pyrazole-3-carbonitrile has a molecular weight of 439.22 g/mol, XLogP of 5.83, 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-methoxyphenyl)methylideneamino]pyrazole-3-carbonitrile is sourced from PubChem (CID 139067660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).