N-(1,3-benzothiazol-2-yl)-2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide

C29H23N5O4S — CID 71624130

IUPACN-(1,3-benzothiazol-2-yl)-2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCOc1cc(-c2cc(C(=O)Nc3nc4ccccc4s3)nc3cc(-c4ccccc4)nn23)cc(OC)c1OC
InChIInChI=1S/C29H23N5O4S/c1-36-23-13-18(14-24(37-2)27(23)38-3)22-15-21(28(35)32-29-31-19-11-7-8-12-25(19)39-29)30-26-16-20(33-34(22)26)17-9-5-4-6-10-17/h4-16H,1-3H3,(H,31,32,35)
InChIKeyZUGJZIHKHLLDGE-UHFFFAOYSA-N
MW537.60 g/mol
LogP5.95
Rot. Bonds7

About N-(1,3-benzothiazol-2-yl)-2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide

N-(1,3-benzothiazol-2-yl)-2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 71624130) has the molecular formula C29H23N5O4S and a molecular weight of 537.60 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
PubChem CID71624130
Molecular FormulaC29H23N5O4S
Molecular Weight537.60 g/mol
Exact Mass537.15
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCOc1cc(-c2cc(C(=O)Nc3nc4ccccc4s3)nc3cc(-c4ccccc4)nn23)cc(OC)c1OC
InChIInChI=1S/C29H23N5O4S/c1-36-23-13-18(14-24(37-2)27(23)38-3)22-15-21(28(35)32-29-31-19-11-7-8-12-25(19)39-29)30-26-16-20(33-34(22)26)17-9-5-4-6-10-17/h4-16H,1-3H3,(H,31,32,35)
InChIKeyZUGJZIHKHLLDGE-UHFFFAOYSA-N
XLogP5.95
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.60
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 2387640
5-(3,4-dimethoxyphenyl)-N-(2-(methylthio)phenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1361253
[4-[2-Phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone
CID 71466690
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
7-(3,4-dimethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 71625794
N-(6-methoxy-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 71625910
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 71625912

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 71624130) is N-(1,3-benzothiazol-2-yl)-2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide is COc1cc(-c2cc(C(=O)Nc3nc4ccccc4s3)nc3cc(-c4ccccc4)nn23)cc(OC)c1OC.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The InChIKey is ZUGJZIHKHLLDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O4S/c1-36-23-13-18(14-24(37-2)27(23)38-3)22-15-21(28(35)32-29-31-19-11-7-8-12-25(19)39-29)30-26-16-20(33-34(22)26)17-9-5-4-6-10-17/h4-16H,1-3H3,(H,31,32,35).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?
N-(1,3-benzothiazol-2-yl)-2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 537.60 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 71624130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).