3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl 2-(4-chlorophenoxy)propanoate

C20H22ClN3O3 — CID 86890537

IUPAC3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl 2-(4-chlorophenoxy)propanoate
SMILESCc1nn2cc(CCCOC(=O)C(C)Oc3ccc(Cl)cc3)cnc2c1C
InChIInChI=1S/C20H22ClN3O3/c1-13-14(2)23-24-12-16(11-22-19(13)24)5-4-10-26-20(25)15(3)27-18-8-6-17(21)7-9-18/h6-9,11-12,15H,4-5,10H2,1-3H3
InChIKeyLATKGGFIPKEPET-UHFFFAOYSA-N
MW387.87 g/mol
LogP3.94
Rot. Bonds7

About 3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl 2-(4-chlorophenoxy)propanoate

3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl 2-(4-chlorophenoxy)propanoate (PubChem CID 86890537) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is 3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl 2-(4-chlorophenoxy)propanoate.

Molecular Properties

Compound Name3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl 2-(4-chlorophenoxy)propanoate
PubChem CID86890537
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl 2-(4-chlorophenoxy)propanoate
SMILESCc1nn2cc(CCCOC(=O)C(C)Oc3ccc(Cl)cc3)cnc2c1C
InChIInChI=1S/C20H22ClN3O3/c1-13-14(2)23-24-12-16(11-22-19(13)24)5-4-10-26-20(25)15(3)27-18-8-6-17(21)7-9-18/h6-9,11-12,15H,4-5,10H2,1-3H3
InChIKeyLATKGGFIPKEPET-UHFFFAOYSA-N
XLogP3.94
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.94
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-[2-(4-chlorophenoxy)propanoyloxymethyl]phenyl]methyl 2-(4-chlorophenoxy)propanoate
CID 23737520
2-(4-chlorophenoxy)ethyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7977951
2-[(2R)-2-(4-aminophenoxy)propanoyl]oxyethyl (2R)-2-(4-aminophenoxy)propanoate
CID 124562471
butyl 2-[4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenoxy]propanoate
CID 19901434
butyl (2S)-2-(4-ethylphenoxy)propanoate
CID 71346852
ethyl 2-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenoxy]propanoate
CID 5379092
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2-(4-chlorophenoxy)propanoate
CID 8520550
butyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate
CID 19901415
4-(2-phenoxypropanoyloxy)butyl 2-phenoxypropanoate
CID 58999269
hexyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate
CID 19901437
2-(4-chlorophenoxy)-N-[4-(3-phenylpropoxy)phenyl]propanamide
CID 17130174
3-phenylmethoxypropyl 2-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]propanoate
CID 13132208

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl 2-(4-chlorophenoxy)propanoate?
The IUPAC name of 3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl 2-(4-chlorophenoxy)propanoate (CID 86890537) is 3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl 2-(4-chlorophenoxy)propanoate.
What is the SMILES notation for 3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl 2-(4-chlorophenoxy)propanoate?
The canonical SMILES for 3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl 2-(4-chlorophenoxy)propanoate is Cc1nn2cc(CCCOC(=O)C(C)Oc3ccc(Cl)cc3)cnc2c1C.
What is the InChIKey of 3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl 2-(4-chlorophenoxy)propanoate?
The InChIKey is LATKGGFIPKEPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-13-14(2)23-24-12-16(11-22-19(13)24)5-4-10-26-20(25)15(3)27-18-8-6-17(21)7-9-18/h6-9,11-12,15H,4-5,10H2,1-3H3.
What are the key properties of 3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl 2-(4-chlorophenoxy)propanoate?
3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl 2-(4-chlorophenoxy)propanoate has a molecular weight of 387.87 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl 2-(4-chlorophenoxy)propanoate is sourced from PubChem (CID 86890537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).