5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-phenylimidazo[1,2-a]pyridin-3-yl)sulfanylpyrazole-3-carbonitrile

C24H13Cl2F3N6S — CID 122210713

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-phenylimidazo[1,2-a]pyridin-3-yl)sulfanylpyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1Sc1c(-c2ccccc2)nc2ccccn12
InChIInChI=1S/C24H13Cl2F3N6S/c25-15-10-14(24(27,28)29)11-16(26)20(15)35-22(31)21(17(12-30)33-35)36-23-19(13-6-2-1-3-7-13)32-18-8-4-5-9-34(18)23/h1-11H,31H2
InChIKeyYQKUAIHKXBWTMI-UHFFFAOYSA-N
MW545.38 g/mol
LogP7.12
Rot. Bonds4

About 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-phenylimidazo[1,2-a]pyridin-3-yl)sulfanylpyrazole-3-carbonitrile

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-phenylimidazo[1,2-a]pyridin-3-yl)sulfanylpyrazole-3-carbonitrile (PubChem CID 122210713) has the molecular formula C24H13Cl2F3N6S and a molecular weight of 545.38 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-phenylimidazo[1,2-a]pyridin-3-yl)sulfanylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-phenylimidazo[1,2-a]pyridin-3-yl)sulfanylpyrazole-3-carbonitrile
PubChem CID122210713
Molecular FormulaC24H13Cl2F3N6S
Molecular Weight545.38 g/mol
Exact Mass544.03
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-phenylimidazo[1,2-a]pyridin-3-yl)sulfanylpyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1Sc1c(-c2ccccc2)nc2ccccn12
InChIInChI=1S/C24H13Cl2F3N6S/c25-15-10-14(24(27,28)29)11-16(26)20(15)35-22(31)21(17(12-30)33-35)36-23-19(13-6-2-1-3-7-13)32-18-8-4-5-9-34(18)23/h1-11H,31H2
InChIKeyYQKUAIHKXBWTMI-UHFFFAOYSA-N
XLogP7.12
TPSA84.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.38
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)sulfanylpyrazole-3-carbonitrile
CID 66552450
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-nitrophenyl)sulfanylpyrazole-3-carbonitrile
CID 66552982
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(trifluoromethyl)cyclopropyl]pyrazole-3-carbonitrile
CID 11430316
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trichloromethylsulfinyl)pyrazole-3-carbonitrile
CID 167434789
potassium 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-sulfonate
CID 138394704
5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile
CID 18005413
3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine
CID 22618473
3,5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 22618350
5-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile
CID 18005349
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(E)-hydroxyiminomethyl]pyrazole-3-carbonitrile
CID 19356482
5-amino-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazole-3-carbonitrile
CID 140523192
5-(aminomethyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 142992261

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-phenylimidazo[1,2-a]pyridin-3-yl)sulfanylpyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-phenylimidazo[1,2-a]pyridin-3-yl)sulfanylpyrazole-3-carbonitrile (CID 122210713) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-phenylimidazo[1,2-a]pyridin-3-yl)sulfanylpyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-phenylimidazo[1,2-a]pyridin-3-yl)sulfanylpyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-phenylimidazo[1,2-a]pyridin-3-yl)sulfanylpyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1Sc1c(-c2ccccc2)nc2ccccn12.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-phenylimidazo[1,2-a]pyridin-3-yl)sulfanylpyrazole-3-carbonitrile?
The InChIKey is YQKUAIHKXBWTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13Cl2F3N6S/c25-15-10-14(24(27,28)29)11-16(26)20(15)35-22(31)21(17(12-30)33-35)36-23-19(13-6-2-1-3-7-13)32-18-8-4-5-9-34(18)23/h1-11H,31H2.
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-phenylimidazo[1,2-a]pyridin-3-yl)sulfanylpyrazole-3-carbonitrile?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-phenylimidazo[1,2-a]pyridin-3-yl)sulfanylpyrazole-3-carbonitrile has a molecular weight of 545.38 g/mol, XLogP of 7.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-phenylimidazo[1,2-a]pyridin-3-yl)sulfanylpyrazole-3-carbonitrile is sourced from PubChem (CID 122210713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).