4-[6-(4-phenylmethoxyphenyl)-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]thiane 1,1-dioxide

C25H23N7O3S — CID 15958054

IUPAC4-[6-(4-phenylmethoxyphenyl)-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]thiane 1,1-dioxide
SMILESO=S1(=O)CCC(c2c(-c3ccc(OCc4ccccc4)cc3)cnc3c(-c4nn[nH]n4)cnn23)CC1
InChIInChI=1S/C25H23N7O3S/c33-36(34)12-10-19(11-13-36)23-21(14-26-25-22(15-27-32(23)25)24-28-30-31-29-24)18-6-8-20(9-7-18)35-16-17-4-2-1-3-5-17/h1-9,14-15,19H,10-13,16H2,(H,28,29,30,31)
InChIKeyNMKZXJCWZGLCIA-UHFFFAOYSA-N
MW501.57 g/mol
LogP3.45
Rot. Bonds6

About 4-[6-(4-phenylmethoxyphenyl)-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]thiane 1,1-dioxide

4-[6-(4-phenylmethoxyphenyl)-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]thiane 1,1-dioxide (PubChem CID 15958054) has the molecular formula C25H23N7O3S and a molecular weight of 501.57 g/mol. Its IUPAC name is 4-[6-(4-phenylmethoxyphenyl)-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[6-(4-phenylmethoxyphenyl)-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]thiane 1,1-dioxide
PubChem CID15958054
Molecular FormulaC25H23N7O3S
Molecular Weight501.57 g/mol
Exact Mass501.16
IUPAC Name4-[6-(4-phenylmethoxyphenyl)-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]thiane 1,1-dioxide
SMILESO=S1(=O)CCC(c2c(-c3ccc(OCc4ccccc4)cc3)cnc3c(-c4nn[nH]n4)cnn23)CC1
InChIInChI=1S/C25H23N7O3S/c33-36(34)12-10-19(11-13-36)23-21(14-26-25-22(15-27-32(23)25)24-28-30-31-29-24)18-6-8-20(9-7-18)35-16-17-4-2-1-3-5-17/h1-9,14-15,19H,10-13,16H2,(H,28,29,30,31)
InChIKeyNMKZXJCWZGLCIA-UHFFFAOYSA-N
XLogP3.45
TPSA128.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-phenylmethoxyphenyl)-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]thiane 1,1-dioxide?
The IUPAC name of 4-[6-(4-phenylmethoxyphenyl)-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]thiane 1,1-dioxide (CID 15958054) is 4-[6-(4-phenylmethoxyphenyl)-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[6-(4-phenylmethoxyphenyl)-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]thiane 1,1-dioxide?
The canonical SMILES for 4-[6-(4-phenylmethoxyphenyl)-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]thiane 1,1-dioxide is O=S1(=O)CCC(c2c(-c3ccc(OCc4ccccc4)cc3)cnc3c(-c4nn[nH]n4)cnn23)CC1.
What is the InChIKey of 4-[6-(4-phenylmethoxyphenyl)-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]thiane 1,1-dioxide?
The InChIKey is NMKZXJCWZGLCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O3S/c33-36(34)12-10-19(11-13-36)23-21(14-26-25-22(15-27-32(23)25)24-28-30-31-29-24)18-6-8-20(9-7-18)35-16-17-4-2-1-3-5-17/h1-9,14-15,19H,10-13,16H2,(H,28,29,30,31).
What are the key properties of 4-[6-(4-phenylmethoxyphenyl)-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]thiane 1,1-dioxide?
4-[6-(4-phenylmethoxyphenyl)-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]thiane 1,1-dioxide has a molecular weight of 501.57 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-phenylmethoxyphenyl)-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]thiane 1,1-dioxide is sourced from PubChem (CID 15958054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).