2-(4-methylphenoxy)ethyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate

C21H25N3O3 — CID 8783057

IUPAC2-(4-methylphenoxy)ethyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1ccc(OCCOC(=O)CCc2c(C)nc3cc(C)nn3c2C)cc1
InChIInChI=1S/C21H25N3O3/c1-14-5-7-18(8-6-14)26-11-12-27-21(25)10-9-19-16(3)22-20-13-15(2)23-24(20)17(19)4/h5-8,13H,9-12H2,1-4H3
InChIKeyVMTLOJSDHJBDDV-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.52
Rot. Bonds7

About 2-(4-methylphenoxy)ethyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate

2-(4-methylphenoxy)ethyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 8783057) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-(4-methylphenoxy)ethyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Name2-(4-methylphenoxy)ethyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
PubChem CID8783057
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name2-(4-methylphenoxy)ethyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1ccc(OCCOC(=O)CCc2c(C)nc3cc(C)nn3c2C)cc1
InChIInChI=1S/C21H25N3O3/c1-14-5-7-18(8-6-14)26-11-12-27-21(25)10-9-19-16(3)22-20-13-15(2)23-24(20)17(19)4/h5-8,13H,9-12H2,1-4H3
InChIKeyVMTLOJSDHJBDDV-UHFFFAOYSA-N
XLogP3.52
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl)methyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8782985
N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 31285201
(6-chloro-3-pyridinyl)methyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 30699981
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8783019
3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 7129126
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 35285567
[2-(benzylcarbamoylamino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 33447745
N-(2,4-dimethylphenyl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 8776996
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8782908
[2-(3-fluoroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8783004
2-(3-methylphenoxy)ethyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46638574
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 33446336

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)ethyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The IUPAC name of 2-(4-methylphenoxy)ethyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 8783057) is 2-(4-methylphenoxy)ethyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate.
What is the SMILES notation for 2-(4-methylphenoxy)ethyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The canonical SMILES for 2-(4-methylphenoxy)ethyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate is Cc1ccc(OCCOC(=O)CCc2c(C)nc3cc(C)nn3c2C)cc1.
What is the InChIKey of 2-(4-methylphenoxy)ethyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The InChIKey is VMTLOJSDHJBDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-14-5-7-18(8-6-14)26-11-12-27-21(25)10-9-19-16(3)22-20-13-15(2)23-24(20)17(19)4/h5-8,13H,9-12H2,1-4H3.
What are the key properties of 2-(4-methylphenoxy)ethyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
2-(4-methylphenoxy)ethyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 367.45 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)ethyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 8783057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).