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

C24H18FN3O2S — CID 155541173

IUPAC2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-6-methylchromen-4-one
SMILESCc1ccc2oc(-c3cn(-c4ccc(F)cc4)nc3-c3sc(C)nc3C)cc(=O)c2c1
InChIInChI=1S/C24H18FN3O2S/c1-13-4-9-21-18(10-13)20(29)11-22(30-21)19-12-28(17-7-5-16(25)6-8-17)27-23(19)24-14(2)26-15(3)31-24/h4-12H,1-3H3
InChIKeyOVGMWARWYYFAMH-UHFFFAOYSA-N
MW431.49 g/mol
LogP5.83
Rot. Bonds3

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

2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-6-methylchromen-4-one (PubChem CID 155541173) has the molecular formula C24H18FN3O2S and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-6-methylchromen-4-one.

Molecular Properties

Compound Name2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-6-methylchromen-4-one
PubChem CID155541173
Molecular FormulaC24H18FN3O2S
Molecular Weight431.49 g/mol
Exact Mass431.11
IUPAC Name2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-6-methylchromen-4-one
SMILESCc1ccc2oc(-c3cn(-c4ccc(F)cc4)nc3-c3sc(C)nc3C)cc(=O)c2c1
InChIInChI=1S/C24H18FN3O2S/c1-13-4-9-21-18(10-13)20(29)11-22(30-21)19-12-28(17-7-5-16(25)6-8-17)27-23(19)24-14(2)26-15(3)31-24/h4-12H,1-3H3
InChIKeyOVGMWARWYYFAMH-UHFFFAOYSA-N
XLogP5.83
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-6-methylchromen-4-one?
The IUPAC name of 2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-6-methylchromen-4-one (CID 155541173) is 2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-6-methylchromen-4-one.
What is the SMILES notation for 2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-6-methylchromen-4-one?
The canonical SMILES for 2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-6-methylchromen-4-one is Cc1ccc2oc(-c3cn(-c4ccc(F)cc4)nc3-c3sc(C)nc3C)cc(=O)c2c1.
What is the InChIKey of 2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-6-methylchromen-4-one?
The InChIKey is OVGMWARWYYFAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O2S/c1-13-4-9-21-18(10-13)20(29)11-22(30-21)19-12-28(17-7-5-16(25)6-8-17)27-23(19)24-14(2)26-15(3)31-24/h4-12H,1-3H3.
What are the key properties of 2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-6-methylchromen-4-one?
2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-6-methylchromen-4-one has a molecular weight of 431.49 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-6-methylchromen-4-one is sourced from PubChem (CID 155541173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).