3-(4-fluorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide

C24H17FN4O2S — CID 155515465

IUPAC3-(4-fluorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc2nc(NC(=O)c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)sc2c1
InChIInChI=1S/C24H17FN4O2S/c1-31-18-11-12-20-21(13-18)32-24(26-20)27-23(30)19-14-29(17-5-3-2-4-6-17)28-22(19)15-7-9-16(25)10-8-15/h2-14H,1H3,(H,26,27,30)
InChIKeyISWONRCXZVTBBS-UHFFFAOYSA-N
MW444.49 g/mol
LogP5.55
Rot. Bonds5

About 3-(4-fluorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide

3-(4-fluorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide (PubChem CID 155515465) has the molecular formula C24H17FN4O2S and a molecular weight of 444.49 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide
PubChem CID155515465
Molecular FormulaC24H17FN4O2S
Molecular Weight444.49 g/mol
Exact Mass444.11
IUPAC Name3-(4-fluorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc2nc(NC(=O)c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)sc2c1
InChIInChI=1S/C24H17FN4O2S/c1-31-18-11-12-20-21(13-18)32-24(26-20)27-23(30)19-14-29(17-5-3-2-4-6-17)28-22(19)15-7-9-16(25)10-8-15/h2-14H,1H3,(H,26,27,30)
InChIKeyISWONRCXZVTBBS-UHFFFAOYSA-N
XLogP5.55
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide (CID 155515465) is 3-(4-fluorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide is COc1ccc2nc(NC(=O)c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)sc2c1.
What is the InChIKey of 3-(4-fluorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is ISWONRCXZVTBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4O2S/c1-31-18-11-12-20-21(13-18)32-24(26-20)27-23(30)19-14-29(17-5-3-2-4-6-17)28-22(19)15-7-9-16(25)10-8-15/h2-14H,1H3,(H,26,27,30).
What are the key properties of 3-(4-fluorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide?
3-(4-fluorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 444.49 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 155515465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).