ethyl 3-(4-chlorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate

C16H14ClN3O2 — CID 754762

IUPACethyl 3-(4-chlorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2c(-c3ccc(Cl)cc3)cnn2c1C
InChIInChI=1S/C16H14ClN3O2/c1-3-22-16(21)13-8-18-15-14(9-19-20(15)10(13)2)11-4-6-12(17)7-5-11/h4-9H,3H2,1-2H3
InChIKeyODSDVMWLQNVYGN-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.53
Rot. Bonds3

About ethyl 3-(4-chlorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 3-(4-chlorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 754762) has the molecular formula C16H14ClN3O2 and a molecular weight of 315.76 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID754762
Molecular FormulaC16H14ClN3O2
Molecular Weight315.76 g/mol
Exact Mass315.08
IUPAC Nameethyl 3-(4-chlorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2c(-c3ccc(Cl)cc3)cnn2c1C
InChIInChI=1S/C16H14ClN3O2/c1-3-22-16(21)13-8-18-15-14(9-19-20(15)10(13)2)11-4-6-12(17)7-5-11/h4-9H,3H2,1-2H3
InChIKeyODSDVMWLQNVYGN-UHFFFAOYSA-N
XLogP3.53
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 754762) is ethyl 3-(4-chlorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)c1cnc2c(-c3ccc(Cl)cc3)cnn2c1C.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is ODSDVMWLQNVYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2/c1-3-22-16(21)13-8-18-15-14(9-19-20(15)10(13)2)11-4-6-12(17)7-5-11/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-chlorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 3-(4-chlorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 315.76 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 754762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).