ethyl 7-chloro-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate

C18H18ClN3O2 — CID 137481137

IUPACethyl 7-chloro-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(Cl)n2nc(C)c(-c3c(C)cccc3C)c2n1
InChIInChI=1S/C18H18ClN3O2/c1-5-24-18(23)13-9-14(19)22-17(20-13)16(12(4)21-22)15-10(2)7-6-8-11(15)3/h6-9H,5H2,1-4H3
InChIKeyYXTLFOJTGSSIQY-UHFFFAOYSA-N
MW343.81 g/mol
LogP4.15
Rot. Bonds3

About ethyl 7-chloro-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate

ethyl 7-chloro-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 137481137) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is ethyl 7-chloro-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID137481137
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC Nameethyl 7-chloro-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(Cl)n2nc(C)c(-c3c(C)cccc3C)c2n1
InChIInChI=1S/C18H18ClN3O2/c1-5-24-18(23)13-9-14(19)22-17(20-13)16(12(4)21-22)15-10(2)7-6-8-11(15)3/h6-9H,5H2,1-4H3
InChIKeyYXTLFOJTGSSIQY-UHFFFAOYSA-N
XLogP4.15
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 7-chloro-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate (CID 137481137) is ethyl 7-chloro-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 7-chloro-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 7-chloro-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate is CCOC(=O)c1cc(Cl)n2nc(C)c(-c3c(C)cccc3C)c2n1.
What is the InChIKey of ethyl 7-chloro-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is YXTLFOJTGSSIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2/c1-5-24-18(23)13-9-14(19)22-17(20-13)16(12(4)21-22)15-10(2)7-6-8-11(15)3/h6-9H,5H2,1-4H3.
What are the key properties of ethyl 7-chloro-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
ethyl 7-chloro-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 343.81 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 137481137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).