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

C28H21N5O3S — CID 71624129

IUPACN-(1,3-benzothiazol-2-yl)-7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3nc4ccccc4s3)nc3cc(-c4ccccc4)nn23)cc1OC
InChIInChI=1S/C28H21N5O3S/c1-35-23-13-12-18(14-24(23)36-2)22-15-21(27(34)31-28-30-19-10-6-7-11-25(19)37-28)29-26-16-20(32-33(22)26)17-8-4-3-5-9-17/h3-16H,1-2H3,(H,30,31,34)
InChIKeyOJERWSMCTUIXDG-UHFFFAOYSA-N
MW507.58 g/mol
LogP5.94
Rot. Bonds6

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

N-(1,3-benzothiazol-2-yl)-7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 71624129) has the molecular formula C28H21N5O3S and a molecular weight of 507.58 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
PubChem CID71624129
Molecular FormulaC28H21N5O3S
Molecular Weight507.58 g/mol
Exact Mass507.14
IUPAC NameN-(1,3-benzothiazol-2-yl)-7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3nc4ccccc4s3)nc3cc(-c4ccccc4)nn23)cc1OC
InChIInChI=1S/C28H21N5O3S/c1-35-23-13-12-18(14-24(23)36-2)22-15-21(27(34)31-28-30-19-10-6-7-11-25(19)37-28)29-26-16-20(32-33(22)26)17-8-4-3-5-9-17/h3-16H,1-2H3,(H,30,31,34)
InChIKeyOJERWSMCTUIXDG-UHFFFAOYSA-N
XLogP5.94
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.58
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 71624129) is N-(1,3-benzothiazol-2-yl)-7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide is COc1ccc(-c2cc(C(=O)Nc3nc4ccccc4s3)nc3cc(-c4ccccc4)nn23)cc1OC.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?
The InChIKey is OJERWSMCTUIXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O3S/c1-35-23-13-12-18(14-24(23)36-2)22-15-21(27(34)31-28-30-19-10-6-7-11-25(19)37-28)29-26-16-20(32-33(22)26)17-8-4-3-5-9-17/h3-16H,1-2H3,(H,30,31,34).
What are the key properties of N-(1,3-benzothiazol-2-yl)-7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?
N-(1,3-benzothiazol-2-yl)-7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 507.58 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 71624129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).