5-(3-chloroanilino)-3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile

C23H14ClF3N6O — CID 71736154

IUPAC5-(3-chloroanilino)-3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(/N=C/c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n[nH]c1Nc1cccc(Cl)c1
InChIInChI=1S/C23H14ClF3N6O/c24-16-2-1-3-17(10-16)31-22-19(11-28)21(32-33-22)30-12-14-4-7-18(8-5-14)34-20-9-6-15(13-29-20)23(25,26)27/h1-10,12-13H,(H2,31,32,33)/b30-12+
InChIKeyIMYIZDRODVIQDW-PNQUVVCRSA-N
MW482.85 g/mol
LogP6.64
Rot. Bonds6

About 5-(3-chloroanilino)-3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile

5-(3-chloroanilino)-3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile (PubChem CID 71736154) has the molecular formula C23H14ClF3N6O and a molecular weight of 482.85 g/mol. Its IUPAC name is 5-(3-chloroanilino)-3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3-chloroanilino)-3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile
PubChem CID71736154
Molecular FormulaC23H14ClF3N6O
Molecular Weight482.85 g/mol
Exact Mass482.09
IUPAC Name5-(3-chloroanilino)-3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(/N=C/c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n[nH]c1Nc1cccc(Cl)c1
InChIInChI=1S/C23H14ClF3N6O/c24-16-2-1-3-17(10-16)31-22-19(11-28)21(32-33-22)30-12-14-4-7-18(8-5-14)34-20-9-6-15(13-29-20)23(25,26)27/h1-10,12-13H,(H2,31,32,33)/b30-12+
InChIKeyIMYIZDRODVIQDW-PNQUVVCRSA-N
XLogP6.64
TPSA98.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.85
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-(3-chloroanilino)-3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-(3-chloroanilino)-3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile (CID 71736154) is 5-(3-chloroanilino)-3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(3-chloroanilino)-3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-(3-chloroanilino)-3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile is N#Cc1c(/N=C/c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n[nH]c1Nc1cccc(Cl)c1.
What is the InChIKey of 5-(3-chloroanilino)-3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile?
The InChIKey is IMYIZDRODVIQDW-PNQUVVCRSA-N. The full InChI is InChI=1S/C23H14ClF3N6O/c24-16-2-1-3-17(10-16)31-22-19(11-28)21(32-33-22)30-12-14-4-7-18(8-5-14)34-20-9-6-15(13-29-20)23(25,26)27/h1-10,12-13H,(H2,31,32,33)/b30-12+.
What are the key properties of 5-(3-chloroanilino)-3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile?
5-(3-chloroanilino)-3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile has a molecular weight of 482.85 g/mol, XLogP of 6.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroanilino)-3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 71736154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).