6-chloro-2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-7-methylchromen-4-one

C24H17ClFN3O2S — CID 155543666

IUPAC6-chloro-2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-7-methylchromen-4-one
SMILESCc1nc(C)c(-c2nn(-c3ccc(F)cc3)cc2-c2cc(=O)c3cc(Cl)c(C)cc3o2)s1
InChIInChI=1S/C24H17ClFN3O2S/c1-12-8-21-17(9-19(12)25)20(30)10-22(31-21)18-11-29(16-6-4-15(26)5-7-16)28-23(18)24-13(2)27-14(3)32-24/h4-11H,1-3H3
InChIKeyXRNIZATZZWGWFA-UHFFFAOYSA-N
MW465.94 g/mol
LogP6.49
Rot. Bonds3

About 6-chloro-2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-7-methylchromen-4-one

6-chloro-2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-7-methylchromen-4-one (PubChem CID 155543666) has the molecular formula C24H17ClFN3O2S and a molecular weight of 465.94 g/mol. Its IUPAC name is 6-chloro-2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-7-methylchromen-4-one.

Molecular Properties

Compound Name6-chloro-2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-7-methylchromen-4-one
PubChem CID155543666
Molecular FormulaC24H17ClFN3O2S
Molecular Weight465.94 g/mol
Exact Mass465.07
IUPAC Name6-chloro-2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-7-methylchromen-4-one
SMILESCc1nc(C)c(-c2nn(-c3ccc(F)cc3)cc2-c2cc(=O)c3cc(Cl)c(C)cc3o2)s1
InChIInChI=1S/C24H17ClFN3O2S/c1-12-8-21-17(9-19(12)25)20(30)10-22(31-21)18-11-29(16-6-4-15(26)5-7-16)28-23(18)24-13(2)27-14(3)32-24/h4-11H,1-3H3
InChIKeyXRNIZATZZWGWFA-UHFFFAOYSA-N
XLogP6.49
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.94
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-7-methylchromen-4-one?
The IUPAC name of 6-chloro-2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-7-methylchromen-4-one (CID 155543666) is 6-chloro-2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-7-methylchromen-4-one.
What is the SMILES notation for 6-chloro-2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-7-methylchromen-4-one?
The canonical SMILES for 6-chloro-2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-7-methylchromen-4-one is Cc1nc(C)c(-c2nn(-c3ccc(F)cc3)cc2-c2cc(=O)c3cc(Cl)c(C)cc3o2)s1.
What is the InChIKey of 6-chloro-2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-7-methylchromen-4-one?
The InChIKey is XRNIZATZZWGWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFN3O2S/c1-12-8-21-17(9-19(12)25)20(30)10-22(31-21)18-11-29(16-6-4-15(26)5-7-16)28-23(18)24-13(2)27-14(3)32-24/h4-11H,1-3H3.
What are the key properties of 6-chloro-2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-7-methylchromen-4-one?
6-chloro-2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-7-methylchromen-4-one has a molecular weight of 465.94 g/mol, XLogP of 6.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-7-methylchromen-4-one is sourced from PubChem (CID 155543666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).