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

C27H18ClN5O2S — CID 71625679

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3nc4ccc(Cl)cc4s3)nc3cc(-c4ccccc4)nn23)cc1
InChIInChI=1S/C27H18ClN5O2S/c1-35-19-10-7-17(8-11-19)23-14-22(26(34)31-27-30-20-12-9-18(28)13-24(20)36-27)29-25-15-21(32-33(23)25)16-5-3-2-4-6-16/h2-15H,1H3,(H,30,31,34)
InChIKeyKBFDLCXYZVAPPI-UHFFFAOYSA-N
MW511.99 g/mol
LogP6.59
Rot. Bonds5

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

N-(6-chloro-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 71625679) has the molecular formula C27H18ClN5O2S and a molecular weight of 511.99 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
PubChem CID71625679
Molecular FormulaC27H18ClN5O2S
Molecular Weight511.99 g/mol
Exact Mass511.09
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3nc4ccc(Cl)cc4s3)nc3cc(-c4ccccc4)nn23)cc1
InChIInChI=1S/C27H18ClN5O2S/c1-35-19-10-7-17(8-11-19)23-14-22(26(34)31-27-30-20-12-9-18(28)13-24(20)36-27)29-25-15-21(32-33(23)25)16-5-3-2-4-6-16/h2-15H,1H3,(H,30,31,34)
InChIKeyKBFDLCXYZVAPPI-UHFFFAOYSA-N
XLogP6.59
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.99
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 71625679) is N-(6-chloro-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide is COc1ccc(-c2cc(C(=O)Nc3nc4ccc(Cl)cc4s3)nc3cc(-c4ccccc4)nn23)cc1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?
The InChIKey is KBFDLCXYZVAPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClN5O2S/c1-35-19-10-7-17(8-11-19)23-14-22(26(34)31-27-30-20-12-9-18(28)13-24(20)36-27)29-25-15-21(32-33(23)25)16-5-3-2-4-6-16/h2-15H,1H3,(H,30,31,34).
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 511.99 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 71625679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).