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

C27H19N5O2S — CID 71624128

IUPACN-(1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3nc4ccccc4s3)nc3cc(-c4ccccc4)nn23)cc1
InChIInChI=1S/C27H19N5O2S/c1-34-19-13-11-18(12-14-19)23-15-22(26(33)30-27-29-20-9-5-6-10-24(20)35-27)28-25-16-21(31-32(23)25)17-7-3-2-4-8-17/h2-16H,1H3,(H,29,30,33)
InChIKeyLOXILYUETNEBQX-UHFFFAOYSA-N
MW477.55 g/mol
LogP5.93
Rot. Bonds5

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

N-(1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 71624128) has the molecular formula C27H19N5O2S and a molecular weight of 477.55 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
PubChem CID71624128
Molecular FormulaC27H19N5O2S
Molecular Weight477.55 g/mol
Exact Mass477.13
IUPAC NameN-(1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3nc4ccccc4s3)nc3cc(-c4ccccc4)nn23)cc1
InChIInChI=1S/C27H19N5O2S/c1-34-19-13-11-18(12-14-19)23-15-22(26(33)30-27-29-20-9-5-6-10-24(20)35-27)28-25-16-21(31-32(23)25)17-7-3-2-4-8-17/h2-16H,1H3,(H,29,30,33)
InChIKeyLOXILYUETNEBQX-UHFFFAOYSA-N
XLogP5.93
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.55
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 71624128) is N-(1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide is COc1ccc(-c2cc(C(=O)Nc3nc4ccccc4s3)nc3cc(-c4ccccc4)nn23)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?
The InChIKey is LOXILYUETNEBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N5O2S/c1-34-19-13-11-18(12-14-19)23-15-22(26(33)30-27-29-20-9-5-6-10-24(20)35-27)28-25-16-21(31-32(23)25)17-7-3-2-4-8-17/h2-16H,1H3,(H,29,30,33).
What are the key properties of N-(1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?
N-(1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 477.55 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 71624128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).