7-(3,4-dimethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide

C28H20FN5O3S — CID 71625794

IUPAC7-(3,4-dimethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3nc4ccc(F)cc4s3)nc3cc(-c4ccccc4)nn23)cc1OC
InChIInChI=1S/C28H20FN5O3S/c1-36-23-11-8-17(12-24(23)37-2)22-14-21(27(35)32-28-31-19-10-9-18(29)13-25(19)38-28)30-26-15-20(33-34(22)26)16-6-4-3-5-7-16/h3-15H,1-2H3,(H,31,32,35)
InChIKeyVQYUJMSZTBDGQE-UHFFFAOYSA-N
MW525.57 g/mol
LogP6.08
Rot. Bonds6

About 7-(3,4-dimethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide

7-(3,4-dimethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 71625794) has the molecular formula C28H20FN5O3S and a molecular weight of 525.57 g/mol. Its IUPAC name is 7-(3,4-dimethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name7-(3,4-dimethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
PubChem CID71625794
Molecular FormulaC28H20FN5O3S
Molecular Weight525.57 g/mol
Exact Mass525.13
IUPAC Name7-(3,4-dimethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3nc4ccc(F)cc4s3)nc3cc(-c4ccccc4)nn23)cc1OC
InChIInChI=1S/C28H20FN5O3S/c1-36-23-11-8-17(12-24(23)37-2)22-14-21(27(35)32-28-31-19-10-9-18(29)13-25(19)38-28)30-26-15-20(33-34(22)26)16-6-4-3-5-7-16/h3-15H,1-2H3,(H,31,32,35)
InChIKeyVQYUJMSZTBDGQE-UHFFFAOYSA-N
XLogP6.08
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 4064819
N-(benzo[d]thiazol-2-yl)-2-((3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)acetamide
CID 12005902
2-((3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)-N-(6-methylbenzo[d]thiazol-2-yl)acetamide
CID 12006095
N-(1,3-benzothiazol-2-yl)-2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 71624130
5-(3,4-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1110968
5-(3,4-dimethoxyphenyl)-N-(2-(methylthio)phenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1361253
N-(1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 71624128
N-(1,3-benzothiazol-2-yl)-7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 71624129
7-(3,4-dimethoxyphenyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 71624254
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 71624255
N-(6-chloro-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 71625679
N-(6-chloro-1,3-benzothiazol-2-yl)-7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 71625680

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dimethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?
The IUPAC name of 7-(3,4-dimethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 71625794) is 7-(3,4-dimethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide.
What is the SMILES notation for 7-(3,4-dimethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?
The canonical SMILES for 7-(3,4-dimethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide is COc1ccc(-c2cc(C(=O)Nc3nc4ccc(F)cc4s3)nc3cc(-c4ccccc4)nn23)cc1OC.
What is the InChIKey of 7-(3,4-dimethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?
The InChIKey is VQYUJMSZTBDGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20FN5O3S/c1-36-23-11-8-17(12-24(23)37-2)22-14-21(27(35)32-28-31-19-10-9-18(29)13-25(19)38-28)30-26-15-20(33-34(22)26)16-6-4-3-5-7-16/h3-15H,1-2H3,(H,31,32,35).
What are the key properties of 7-(3,4-dimethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?
7-(3,4-dimethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 525.57 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dimethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 71625794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).