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

C29H23N5O2S — CID 71624132

IUPACN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3nc4cc(C)c(C)cc4s3)nc3cc(-c4ccccc4)nn23)cc1
InChIInChI=1S/C29H23N5O2S/c1-17-13-23-26(14-18(17)2)37-29(31-23)32-28(35)24-15-25(20-9-11-21(36-3)12-10-20)34-27(30-24)16-22(33-34)19-7-5-4-6-8-19/h4-16H,1-3H3,(H,31,32,35)
InChIKeyMTOGMVYDICGCOM-UHFFFAOYSA-N
MW505.60 g/mol
LogP6.55
Rot. Bonds5

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

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 71624132) has the molecular formula C29H23N5O2S and a molecular weight of 505.60 g/mol. Its IUPAC name is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
PubChem CID71624132
Molecular FormulaC29H23N5O2S
Molecular Weight505.60 g/mol
Exact Mass505.16
IUPAC NameN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3nc4cc(C)c(C)cc4s3)nc3cc(-c4ccccc4)nn23)cc1
InChIInChI=1S/C29H23N5O2S/c1-17-13-23-26(14-18(17)2)37-29(31-23)32-28(35)24-15-25(20-9-11-21(36-3)12-10-20)34-27(30-24)16-22(33-34)19-7-5-4-6-8-19/h4-16H,1-3H3,(H,31,32,35)
InChIKeyMTOGMVYDICGCOM-UHFFFAOYSA-N
XLogP6.55
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?
The IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 71624132) is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?
The canonical SMILES for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide is COc1ccc(-c2cc(C(=O)Nc3nc4cc(C)c(C)cc4s3)nc3cc(-c4ccccc4)nn23)cc1.
What is the InChIKey of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?
The InChIKey is MTOGMVYDICGCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O2S/c1-17-13-23-26(14-18(17)2)37-29(31-23)32-28(35)24-15-25(20-9-11-21(36-3)12-10-20)34-27(30-24)16-22(33-34)19-7-5-4-6-8-19/h4-16H,1-3H3,(H,31,32,35).
What are the key properties of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 505.60 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 71624132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).