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

C28H20ClN5O3S — CID 71625680

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3nc4ccc(Cl)cc4s3)nc3cc(-c4ccccc4)nn23)cc1OC
InChIInChI=1S/C28H20ClN5O3S/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)
InChIKeyLKESFBRWHCVZGC-UHFFFAOYSA-N
MW542.02 g/mol
LogP6.60
Rot. Bonds6

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

N-(6-chloro-1,3-benzothiazol-2-yl)-7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 71625680) has the molecular formula C28H20ClN5O3S and a molecular weight of 542.02 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
PubChem CID71625680
Molecular FormulaC28H20ClN5O3S
Molecular Weight542.02 g/mol
Exact Mass541.10
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3nc4ccc(Cl)cc4s3)nc3cc(-c4ccccc4)nn23)cc1OC
InChIInChI=1S/C28H20ClN5O3S/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)
InChIKeyLKESFBRWHCVZGC-UHFFFAOYSA-N
XLogP6.60
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.02
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 71625680) is N-(6-chloro-1,3-benzothiazol-2-yl)-7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide is COc1ccc(-c2cc(C(=O)Nc3nc4ccc(Cl)cc4s3)nc3cc(-c4ccccc4)nn23)cc1OC.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?
The InChIKey is LKESFBRWHCVZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClN5O3S/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 N-(6-chloro-1,3-benzothiazol-2-yl)-7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 542.02 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 71625680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).