ethyl 5,7-dichloro-3-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

C14H15Cl2N3O3 — CID 162686090

IUPACethyl 5,7-dichloro-3-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nn2c(Cl)cc(Cl)nc2c1C1CCOCC1
InChIInChI=1S/C14H15Cl2N3O3/c1-2-22-14(20)12-11(8-3-5-21-6-4-8)13-17-9(15)7-10(16)19(13)18-12/h7-8H,2-6H2,1H3
InChIKeyMBXJYTCXQIAEPB-UHFFFAOYSA-N
MW344.20 g/mol
LogP3.11
Rot. Bonds3

About ethyl 5,7-dichloro-3-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

ethyl 5,7-dichloro-3-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 162686090) has the molecular formula C14H15Cl2N3O3 and a molecular weight of 344.20 g/mol. Its IUPAC name is ethyl 5,7-dichloro-3-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5,7-dichloro-3-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID162686090
Molecular FormulaC14H15Cl2N3O3
Molecular Weight344.20 g/mol
Exact Mass343.05
IUPAC Nameethyl 5,7-dichloro-3-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nn2c(Cl)cc(Cl)nc2c1C1CCOCC1
InChIInChI=1S/C14H15Cl2N3O3/c1-2-22-14(20)12-11(8-3-5-21-6-4-8)13-17-9(15)7-10(16)19(13)18-12/h7-8H,2-6H2,1H3
InChIKeyMBXJYTCXQIAEPB-UHFFFAOYSA-N
XLogP3.11
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,7-dichloro-3-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 5,7-dichloro-3-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 162686090) is ethyl 5,7-dichloro-3-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 5,7-dichloro-3-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 5,7-dichloro-3-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is CCOC(=O)c1nn2c(Cl)cc(Cl)nc2c1C1CCOCC1.
What is the InChIKey of ethyl 5,7-dichloro-3-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is MBXJYTCXQIAEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3O3/c1-2-22-14(20)12-11(8-3-5-21-6-4-8)13-17-9(15)7-10(16)19(13)18-12/h7-8H,2-6H2,1H3.
What are the key properties of ethyl 5,7-dichloro-3-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
ethyl 5,7-dichloro-3-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 344.20 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,7-dichloro-3-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 162686090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).