1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-[(E)-3-phenylprop-2-enylidene]amino]pyrazole-3-carbonitrile

C20H11Cl2F3N4 — CID 139069717

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-[(E)-3-phenylprop-2-enylidene]amino]pyrazole-3-carbonitrile
SMILESN#Cc1cc(/N=C/C=C/c2ccccc2)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C20H11Cl2F3N4/c21-16-9-14(20(23,24)25)10-17(22)19(16)29-18(11-15(12-26)28-29)27-8-4-7-13-5-2-1-3-6-13/h1-11H/b7-4+,27-8+
InChIKeyNHJLIWQUNGRRIA-JSAVROBTSA-N
MW435.24 g/mol
LogP6.49
Rot. Bonds4

About 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-[(E)-3-phenylprop-2-enylidene]amino]pyrazole-3-carbonitrile

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-[(E)-3-phenylprop-2-enylidene]amino]pyrazole-3-carbonitrile (PubChem CID 139069717) has the molecular formula C20H11Cl2F3N4 and a molecular weight of 435.24 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-[(E)-3-phenylprop-2-enylidene]amino]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-[(E)-3-phenylprop-2-enylidene]amino]pyrazole-3-carbonitrile
PubChem CID139069717
Molecular FormulaC20H11Cl2F3N4
Molecular Weight435.24 g/mol
Exact Mass434.03
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-[(E)-3-phenylprop-2-enylidene]amino]pyrazole-3-carbonitrile
SMILESN#Cc1cc(/N=C/C=C/c2ccccc2)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C20H11Cl2F3N4/c21-16-9-14(20(23,24)25)10-17(22)19(16)29-18(11-15(12-26)28-29)27-8-4-7-13-5-2-1-3-6-13/h1-11H/b7-4+,27-8+
InChIKeyNHJLIWQUNGRRIA-JSAVROBTSA-N
XLogP6.49
TPSA53.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.24
LogP ≤ 56.49
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)-[(E)-3-phenylprop-2-enylidene]amino]pyrazole-3-carbonitrile?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-[(E)-3-phenylprop-2-enylidene]amino]pyrazole-3-carbonitrile (CID 139069717) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-[(E)-3-phenylprop-2-enylidene]amino]pyrazole-3-carbonitrile.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-[(E)-3-phenylprop-2-enylidene]amino]pyrazole-3-carbonitrile?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-[(E)-3-phenylprop-2-enylidene]amino]pyrazole-3-carbonitrile is N#Cc1cc(/N=C/C=C/c2ccccc2)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-[(E)-3-phenylprop-2-enylidene]amino]pyrazole-3-carbonitrile?
The InChIKey is NHJLIWQUNGRRIA-JSAVROBTSA-N. The full InChI is InChI=1S/C20H11Cl2F3N4/c21-16-9-14(20(23,24)25)10-17(22)19(16)29-18(11-15(12-26)28-29)27-8-4-7-13-5-2-1-3-6-13/h1-11H/b7-4+,27-8+.
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-[(E)-3-phenylprop-2-enylidene]amino]pyrazole-3-carbonitrile?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-[(E)-3-phenylprop-2-enylidene]amino]pyrazole-3-carbonitrile has a molecular weight of 435.24 g/mol, XLogP of 6.49, 4 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)-[(E)-3-phenylprop-2-enylidene]amino]pyrazole-3-carbonitrile is sourced from PubChem (CID 139069717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).