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

C23H16ClF3N6O — CID 71765333

IUPAC5-(3-chloroanilino)-3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylamino]-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(NCc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n[nH]c1Nc1cccc(Cl)c1
InChIInChI=1S/C23H16ClF3N6O/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/h1-10,13H,12H2,(H3,30,31,32,33)
InChIKeyKQPZYVQZGCDIDF-UHFFFAOYSA-N
MW484.87 g/mol
LogP6.50
Rot. Bonds7

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

5-(3-chloroanilino)-3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylamino]-1H-pyrazole-4-carbonitrile (PubChem CID 71765333) has the molecular formula C23H16ClF3N6O and a molecular weight of 484.87 g/mol. Its IUPAC name is 5-(3-chloroanilino)-3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylamino]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3-chloroanilino)-3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylamino]-1H-pyrazole-4-carbonitrile
PubChem CID71765333
Molecular FormulaC23H16ClF3N6O
Molecular Weight484.87 g/mol
Exact Mass484.10
IUPAC Name5-(3-chloroanilino)-3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylamino]-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(NCc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n[nH]c1Nc1cccc(Cl)c1
InChIInChI=1S/C23H16ClF3N6O/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/h1-10,13H,12H2,(H3,30,31,32,33)
InChIKeyKQPZYVQZGCDIDF-UHFFFAOYSA-N
XLogP6.50
TPSA98.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.87
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroanilino)-3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylamino]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-(3-chloroanilino)-3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylamino]-1H-pyrazole-4-carbonitrile (CID 71765333) is 5-(3-chloroanilino)-3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylamino]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(3-chloroanilino)-3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylamino]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-(3-chloroanilino)-3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylamino]-1H-pyrazole-4-carbonitrile is N#Cc1c(NCc2ccc(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]methylamino]-1H-pyrazole-4-carbonitrile?
The InChIKey is KQPZYVQZGCDIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N6O/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/h1-10,13H,12H2,(H3,30,31,32,33).
What are the key properties of 5-(3-chloroanilino)-3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylamino]-1H-pyrazole-4-carbonitrile?
5-(3-chloroanilino)-3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylamino]-1H-pyrazole-4-carbonitrile has a molecular weight of 484.87 g/mol, XLogP of 6.50, 7 rotatable bonds, 3 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]methylamino]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 71765333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).