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

C24H15ClF3N5O — CID 148932809

IUPAC5-[(3-chlorophenyl)methyl]-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]c1Cc1cccc(Cl)c1
InChIInChI=1S/C24H15ClF3N5O/c25-18-3-1-2-16(10-18)11-21-20(12-29)23(33-32-21)31-13-15-4-7-19(8-5-15)34-22-9-6-17(14-30-22)24(26,27)28/h1-10,13-14H,11H2,(H,32,33)/b31-13+
InChIKeyPMGSXJWCKWYVLU-IURWMYGYSA-N
MW481.87 g/mol
LogP6.48
Rot. Bonds6

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

5-[(3-chlorophenyl)methyl]-3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile (PubChem CID 148932809) has the molecular formula C24H15ClF3N5O and a molecular weight of 481.87 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile
PubChem CID148932809
Molecular FormulaC24H15ClF3N5O
Molecular Weight481.87 g/mol
Exact Mass481.09
IUPAC Name5-[(3-chlorophenyl)methyl]-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]c1Cc1cccc(Cl)c1
InChIInChI=1S/C24H15ClF3N5O/c25-18-3-1-2-16(10-18)11-21-20(12-29)23(33-32-21)31-13-15-4-7-19(8-5-15)34-22-9-6-17(14-30-22)24(26,27)28/h1-10,13-14H,11H2,(H,32,33)/b31-13+
InChIKeyPMGSXJWCKWYVLU-IURWMYGYSA-N
XLogP6.48
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.87
LogP ≤ 56.48
H-Bond Donors ≤ 51
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 5-[(3-chlorophenyl)methyl]-3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile (CID 148932809) is 5-[(3-chlorophenyl)methyl]-3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-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]c1Cc1cccc(Cl)c1.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile?
The InChIKey is PMGSXJWCKWYVLU-IURWMYGYSA-N. The full InChI is InChI=1S/C24H15ClF3N5O/c25-18-3-1-2-16(10-18)11-21-20(12-29)23(33-32-21)31-13-15-4-7-19(8-5-15)34-22-9-6-17(14-30-22)24(26,27)28/h1-10,13-14H,11H2,(H,32,33)/b31-13+.
What are the key properties of 5-[(3-chlorophenyl)methyl]-3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile?
5-[(3-chlorophenyl)methyl]-3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile has a molecular weight of 481.87 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 148932809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).