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N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide

C24H17FN4O2S — CID 155558974

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C24H17FN4O2S/c1-31-18-10-7-15(8-11-18)22-19(14-29(28-22)17-5-3-2-4-6-17)23(30)27-24-26-20-12-9-16(25)13-21(20)32-24/h2-14H,1H3,(H,26,27,30)
InChIKeyAJOGVWDWLQQQOQ-UHFFFAOYSA-N
MW444.49 g/mol
LogP5.55
Rot. Bonds5

About N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 155558974) has the molecular formula C24H17FN4O2S and a molecular weight of 444.49 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
PubChem CID155558974
Molecular FormulaC24H17FN4O2S
Molecular Weight444.49 g/mol
Exact Mass444.11
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C24H17FN4O2S/c1-31-18-10-7-15(8-11-18)22-19(14-29(28-22)17-5-3-2-4-6-17)23(30)27-24-26-20-12-9-16(25)13-21(20)32-24/h2-14H,1H3,(H,26,27,30)
InChIKeyAJOGVWDWLQQQOQ-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 N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide (CID 155558974) is N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nc3ccc(F)cc3s2)cc1.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is AJOGVWDWLQQQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4O2S/c1-31-18-10-7-15(8-11-18)22-19(14-29(28-22)17-5-3-2-4-6-17)23(30)27-24-26-20-12-9-16(25)13-21(20)32-24/h2-14H,1H3,(H,26,27,30).
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-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 N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 155558974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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