methyl 2-[7-(1-benzothiophen-5-yl)-2-tert-butyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate

C25H29N3O2S — CID 67259298

IUPACmethyl 2-[7-(1-benzothiophen-5-yl)-2-tert-butyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate
SMILESCCCC(C(=O)OC)c1c(C)nc2cc(C(C)(C)C)nn2c1-c1ccc2sccc2c1
InChIInChI=1S/C25H29N3O2S/c1-7-8-18(24(29)30-6)22-15(2)26-21-14-20(25(3,4)5)27-28(21)23(22)17-9-10-19-16(13-17)11-12-31-19/h9-14,18H,7-8H2,1-6H3
InChIKeyGTMLZIMJDIHAIS-UHFFFAOYSA-N
MW435.59 g/mol
LogP6.27
Rot. Bonds5

About methyl 2-[7-(1-benzothiophen-5-yl)-2-tert-butyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate

methyl 2-[7-(1-benzothiophen-5-yl)-2-tert-butyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate (PubChem CID 67259298) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is methyl 2-[7-(1-benzothiophen-5-yl)-2-tert-butyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate.

Molecular Properties

Compound Namemethyl 2-[7-(1-benzothiophen-5-yl)-2-tert-butyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate
PubChem CID67259298
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC Namemethyl 2-[7-(1-benzothiophen-5-yl)-2-tert-butyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate
SMILESCCCC(C(=O)OC)c1c(C)nc2cc(C(C)(C)C)nn2c1-c1ccc2sccc2c1
InChIInChI=1S/C25H29N3O2S/c1-7-8-18(24(29)30-6)22-15(2)26-21-14-20(25(3,4)5)27-28(21)23(22)17-9-10-19-16(13-17)11-12-31-19/h9-14,18H,7-8H2,1-6H3
InChIKeyGTMLZIMJDIHAIS-UHFFFAOYSA-N
XLogP6.27
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-(1-benzothiophen-5-yl)-2-tert-butyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate?
The IUPAC name of methyl 2-[7-(1-benzothiophen-5-yl)-2-tert-butyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate (CID 67259298) is methyl 2-[7-(1-benzothiophen-5-yl)-2-tert-butyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate.
What is the SMILES notation for methyl 2-[7-(1-benzothiophen-5-yl)-2-tert-butyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate?
The canonical SMILES for methyl 2-[7-(1-benzothiophen-5-yl)-2-tert-butyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate is CCCC(C(=O)OC)c1c(C)nc2cc(C(C)(C)C)nn2c1-c1ccc2sccc2c1.
What is the InChIKey of methyl 2-[7-(1-benzothiophen-5-yl)-2-tert-butyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate?
The InChIKey is GTMLZIMJDIHAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-7-8-18(24(29)30-6)22-15(2)26-21-14-20(25(3,4)5)27-28(21)23(22)17-9-10-19-16(13-17)11-12-31-19/h9-14,18H,7-8H2,1-6H3.
What are the key properties of methyl 2-[7-(1-benzothiophen-5-yl)-2-tert-butyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate?
methyl 2-[7-(1-benzothiophen-5-yl)-2-tert-butyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate has a molecular weight of 435.59 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-(1-benzothiophen-5-yl)-2-tert-butyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate is sourced from PubChem (CID 67259298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).