methyl 2-[2-tert-butyl-7-(3-hydroxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate

C23H29N3O3 — CID 67259244

IUPACmethyl 2-[2-tert-butyl-7-(3-hydroxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate
SMILESCCCC(C(=O)OC)c1c(C)nc2cc(C(C)(C)C)nn2c1-c1cccc(O)c1
InChIInChI=1S/C23H29N3O3/c1-7-9-17(22(28)29-6)20-14(2)24-19-13-18(23(3,4)5)25-26(19)21(20)15-10-8-11-16(27)12-15/h8,10-13,17,27H,7,9H2,1-6H3
InChIKeyWKLYXSMVNMHALN-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.76
Rot. Bonds5

About methyl 2-[2-tert-butyl-7-(3-hydroxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate

methyl 2-[2-tert-butyl-7-(3-hydroxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate (PubChem CID 67259244) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is methyl 2-[2-tert-butyl-7-(3-hydroxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate.

Molecular Properties

Compound Namemethyl 2-[2-tert-butyl-7-(3-hydroxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate
PubChem CID67259244
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Namemethyl 2-[2-tert-butyl-7-(3-hydroxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate
SMILESCCCC(C(=O)OC)c1c(C)nc2cc(C(C)(C)C)nn2c1-c1cccc(O)c1
InChIInChI=1S/C23H29N3O3/c1-7-9-17(22(28)29-6)20-14(2)24-19-13-18(23(3,4)5)25-26(19)21(20)15-10-8-11-16(27)12-15/h8,10-13,17,27H,7,9H2,1-6H3
InChIKeyWKLYXSMVNMHALN-UHFFFAOYSA-N
XLogP4.76
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-tert-butyl-7-(3-hydroxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate?
The IUPAC name of methyl 2-[2-tert-butyl-7-(3-hydroxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate (CID 67259244) is methyl 2-[2-tert-butyl-7-(3-hydroxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate.
What is the SMILES notation for methyl 2-[2-tert-butyl-7-(3-hydroxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate?
The canonical SMILES for methyl 2-[2-tert-butyl-7-(3-hydroxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate is CCCC(C(=O)OC)c1c(C)nc2cc(C(C)(C)C)nn2c1-c1cccc(O)c1.
What is the InChIKey of methyl 2-[2-tert-butyl-7-(3-hydroxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate?
The InChIKey is WKLYXSMVNMHALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-7-9-17(22(28)29-6)20-14(2)24-19-13-18(23(3,4)5)25-26(19)21(20)15-10-8-11-16(27)12-15/h8,10-13,17,27H,7,9H2,1-6H3.
What are the key properties of methyl 2-[2-tert-butyl-7-(3-hydroxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate?
methyl 2-[2-tert-butyl-7-(3-hydroxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate has a molecular weight of 395.50 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-tert-butyl-7-(3-hydroxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate is sourced from PubChem (CID 67259244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).