methyl 2-[2-tert-butyl-7-(2-fluoro-4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate

C24H30FN3O3 — CID 67258368

IUPACmethyl 2-[2-tert-butyl-7-(2-fluoro-4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate
SMILESCCCC(C(=O)OC)c1c(C)nc2cc(C(C)(C)C)nn2c1-c1ccc(OC)cc1F
InChIInChI=1S/C24H30FN3O3/c1-8-9-17(23(29)31-7)21-14(2)26-20-13-19(24(3,4)5)27-28(20)22(21)16-11-10-15(30-6)12-18(16)25/h10-13,17H,8-9H2,1-7H3
InChIKeyLALWJPNZMRVJGW-UHFFFAOYSA-N
MW427.52 g/mol
LogP5.21
Rot. Bonds6

About methyl 2-[2-tert-butyl-7-(2-fluoro-4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate

methyl 2-[2-tert-butyl-7-(2-fluoro-4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate (PubChem CID 67258368) has the molecular formula C24H30FN3O3 and a molecular weight of 427.52 g/mol. Its IUPAC name is methyl 2-[2-tert-butyl-7-(2-fluoro-4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate.

Molecular Properties

Compound Namemethyl 2-[2-tert-butyl-7-(2-fluoro-4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate
PubChem CID67258368
Molecular FormulaC24H30FN3O3
Molecular Weight427.52 g/mol
Exact Mass427.23
IUPAC Namemethyl 2-[2-tert-butyl-7-(2-fluoro-4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate
SMILESCCCC(C(=O)OC)c1c(C)nc2cc(C(C)(C)C)nn2c1-c1ccc(OC)cc1F
InChIInChI=1S/C24H30FN3O3/c1-8-9-17(23(29)31-7)21-14(2)26-20-13-19(24(3,4)5)27-28(20)22(21)16-11-10-15(30-6)12-18(16)25/h10-13,17H,8-9H2,1-7H3
InChIKeyLALWJPNZMRVJGW-UHFFFAOYSA-N
XLogP5.21
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.52
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-tert-butyl-7-(2-fluoro-4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate?
The IUPAC name of methyl 2-[2-tert-butyl-7-(2-fluoro-4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate (CID 67258368) is methyl 2-[2-tert-butyl-7-(2-fluoro-4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate.
What is the SMILES notation for methyl 2-[2-tert-butyl-7-(2-fluoro-4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate?
The canonical SMILES for methyl 2-[2-tert-butyl-7-(2-fluoro-4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate is CCCC(C(=O)OC)c1c(C)nc2cc(C(C)(C)C)nn2c1-c1ccc(OC)cc1F.
What is the InChIKey of methyl 2-[2-tert-butyl-7-(2-fluoro-4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate?
The InChIKey is LALWJPNZMRVJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O3/c1-8-9-17(23(29)31-7)21-14(2)26-20-13-19(24(3,4)5)27-28(20)22(21)16-11-10-15(30-6)12-18(16)25/h10-13,17H,8-9H2,1-7H3.
What are the key properties of methyl 2-[2-tert-butyl-7-(2-fluoro-4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate?
methyl 2-[2-tert-butyl-7-(2-fluoro-4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate has a molecular weight of 427.52 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-tert-butyl-7-(2-fluoro-4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate is sourced from PubChem (CID 67258368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).