ethyl 7-chloro-2-(3-cyano-2-methylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate

C17H13ClN4O2 — CID 157038271

IUPACethyl 7-chloro-2-(3-cyano-2-methylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(Cl)n2nc(-c3cccc(C#N)c3C)cc2n1
InChIInChI=1S/C17H13ClN4O2/c1-3-24-17(23)14-7-15(18)22-16(20-14)8-13(21-22)12-6-4-5-11(9-19)10(12)2/h4-8H,3H2,1-2H3
InChIKeyLCXAQZRNECBRQO-UHFFFAOYSA-N
MW340.77 g/mol
LogP3.41
Rot. Bonds3

About ethyl 7-chloro-2-(3-cyano-2-methylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate

ethyl 7-chloro-2-(3-cyano-2-methylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 157038271) has the molecular formula C17H13ClN4O2 and a molecular weight of 340.77 g/mol. Its IUPAC name is ethyl 7-chloro-2-(3-cyano-2-methylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-2-(3-cyano-2-methylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID157038271
Molecular FormulaC17H13ClN4O2
Molecular Weight340.77 g/mol
Exact Mass340.07
IUPAC Nameethyl 7-chloro-2-(3-cyano-2-methylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(Cl)n2nc(-c3cccc(C#N)c3C)cc2n1
InChIInChI=1S/C17H13ClN4O2/c1-3-24-17(23)14-7-15(18)22-16(20-14)8-13(21-22)12-6-4-5-11(9-19)10(12)2/h4-8H,3H2,1-2H3
InChIKeyLCXAQZRNECBRQO-UHFFFAOYSA-N
XLogP3.41
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-2-(3-cyano-2-methylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 7-chloro-2-(3-cyano-2-methylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate (CID 157038271) is ethyl 7-chloro-2-(3-cyano-2-methylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 7-chloro-2-(3-cyano-2-methylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 7-chloro-2-(3-cyano-2-methylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate is CCOC(=O)c1cc(Cl)n2nc(-c3cccc(C#N)c3C)cc2n1.
What is the InChIKey of ethyl 7-chloro-2-(3-cyano-2-methylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is LCXAQZRNECBRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O2/c1-3-24-17(23)14-7-15(18)22-16(20-14)8-13(21-22)12-6-4-5-11(9-19)10(12)2/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 7-chloro-2-(3-cyano-2-methylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate?
ethyl 7-chloro-2-(3-cyano-2-methylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 340.77 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-2-(3-cyano-2-methylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 157038271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).