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

C24H30FN3O2 — CID 67259241

IUPACmethyl 2-[2-tert-butyl-7-(2-fluoro-4-methylphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate
SMILESCCCC(C(=O)OC)c1c(C)nc2cc(C(C)(C)C)nn2c1-c1ccc(C)cc1F
InChIInChI=1S/C24H30FN3O2/c1-8-9-17(23(29)30-7)21-15(3)26-20-13-19(24(4,5)6)27-28(20)22(21)16-11-10-14(2)12-18(16)25/h10-13,17H,8-9H2,1-7H3
InChIKeyXVFMHYAIDHRUNX-UHFFFAOYSA-N
MW411.52 g/mol
LogP5.51
Rot. Bonds5

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

methyl 2-[2-tert-butyl-7-(2-fluoro-4-methylphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate (PubChem CID 67259241) has the molecular formula C24H30FN3O2 and a molecular weight of 411.52 g/mol. Its IUPAC name is methyl 2-[2-tert-butyl-7-(2-fluoro-4-methylphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate.

Molecular Properties

Compound Namemethyl 2-[2-tert-butyl-7-(2-fluoro-4-methylphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate
PubChem CID67259241
Molecular FormulaC24H30FN3O2
Molecular Weight411.52 g/mol
Exact Mass411.23
IUPAC Namemethyl 2-[2-tert-butyl-7-(2-fluoro-4-methylphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate
SMILESCCCC(C(=O)OC)c1c(C)nc2cc(C(C)(C)C)nn2c1-c1ccc(C)cc1F
InChIInChI=1S/C24H30FN3O2/c1-8-9-17(23(29)30-7)21-15(3)26-20-13-19(24(4,5)6)27-28(20)22(21)16-11-10-14(2)12-18(16)25/h10-13,17H,8-9H2,1-7H3
InChIKeyXVFMHYAIDHRUNX-UHFFFAOYSA-N
XLogP5.51
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.52
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2-tert-butyl-5-methyl-7-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)pentanoate
CID 67258447
methyl 2-[2-tert-butyl-7-(3-hydroxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate
CID 67259244
methyl 2-[7-(1-benzothiophen-5-yl)-2-tert-butyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate
CID 67259298
2-(2-tert-butyl-5-methyl-7-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)pentanoic acid
CID 67257531
2-[2-tert-butyl-7-(1H-indol-5-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoic acid
CID 67258475
methyl 2-[2-tert-butyl-7-(1H-indol-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-3-phenylpropanoate
CID 71087626
methyl 2-(4-chloro-2-methylpyrimido[1,2-b]indazol-3-yl)pentanoate
CID 86696591
ethyl 2-tert-butyl-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 42877159
methyl 2-[4-methyl-6-(4-methylphenyl)-2-phenylsulfanylpyrimidin-5-yl]pentanoate
CID 66955966
2-tert-butyl-N-(2-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 42877365
ethyl 2-[3-bromo-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pentanoate
CID 67258675
methyl (2S)-2-[2-(3-chlorophenyl)-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 66693736

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-tert-butyl-7-(2-fluoro-4-methylphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate?
The IUPAC name of methyl 2-[2-tert-butyl-7-(2-fluoro-4-methylphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate (CID 67259241) is methyl 2-[2-tert-butyl-7-(2-fluoro-4-methylphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate.
What is the SMILES notation for methyl 2-[2-tert-butyl-7-(2-fluoro-4-methylphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate?
The canonical SMILES for methyl 2-[2-tert-butyl-7-(2-fluoro-4-methylphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate is CCCC(C(=O)OC)c1c(C)nc2cc(C(C)(C)C)nn2c1-c1ccc(C)cc1F.
What is the InChIKey of methyl 2-[2-tert-butyl-7-(2-fluoro-4-methylphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate?
The InChIKey is XVFMHYAIDHRUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O2/c1-8-9-17(23(29)30-7)21-15(3)26-20-13-19(24(4,5)6)27-28(20)22(21)16-11-10-14(2)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-methylphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate?
methyl 2-[2-tert-butyl-7-(2-fluoro-4-methylphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate has a molecular weight of 411.52 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-tert-butyl-7-(2-fluoro-4-methylphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoate is sourced from PubChem (CID 67259241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).