ethyl 5-chloro-7-(3-morpholin-4-ylpropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate

C16H22ClN5O3 — CID 137457711

IUPACethyl 5-chloro-7-(3-morpholin-4-ylpropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(NCCCN3CCOCC3)cc(Cl)nc12
InChIInChI=1S/C16H22ClN5O3/c1-2-25-16(23)12-11-19-22-14(10-13(17)20-15(12)22)18-4-3-5-21-6-8-24-9-7-21/h10-11,18H,2-9H2,1H3
InChIKeyJLUJAUKNFVKZGX-UHFFFAOYSA-N
MW367.84 g/mol
LogP1.69
Rot. Bonds7

About ethyl 5-chloro-7-(3-morpholin-4-ylpropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-chloro-7-(3-morpholin-4-ylpropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 137457711) has the molecular formula C16H22ClN5O3 and a molecular weight of 367.84 g/mol. Its IUPAC name is ethyl 5-chloro-7-(3-morpholin-4-ylpropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-7-(3-morpholin-4-ylpropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID137457711
Molecular FormulaC16H22ClN5O3
Molecular Weight367.84 g/mol
Exact Mass367.14
IUPAC Nameethyl 5-chloro-7-(3-morpholin-4-ylpropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(NCCCN3CCOCC3)cc(Cl)nc12
InChIInChI=1S/C16H22ClN5O3/c1-2-25-16(23)12-11-19-22-14(10-13(17)20-15(12)22)18-4-3-5-21-6-8-24-9-7-21/h10-11,18H,2-9H2,1H3
InChIKeyJLUJAUKNFVKZGX-UHFFFAOYSA-N
XLogP1.69
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-7-(3-morpholin-4-ylpropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-7-(3-morpholin-4-ylpropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 137457711) is ethyl 5-chloro-7-(3-morpholin-4-ylpropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-7-(3-morpholin-4-ylpropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-7-(3-morpholin-4-ylpropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(NCCCN3CCOCC3)cc(Cl)nc12.
What is the InChIKey of ethyl 5-chloro-7-(3-morpholin-4-ylpropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is JLUJAUKNFVKZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O3/c1-2-25-16(23)12-11-19-22-14(10-13(17)20-15(12)22)18-4-3-5-21-6-8-24-9-7-21/h10-11,18H,2-9H2,1H3.
What are the key properties of ethyl 5-chloro-7-(3-morpholin-4-ylpropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-chloro-7-(3-morpholin-4-ylpropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 367.84 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-7-(3-morpholin-4-ylpropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 137457711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).