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

C17H16ClN3O2 — CID 137480920

IUPACmethyl 7-chloro-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(Cl)n2nc(C)c(-c3c(C)cccc3C)c2n1
InChIInChI=1S/C17H16ClN3O2/c1-9-6-5-7-10(2)14(9)15-11(3)20-21-13(18)8-12(17(22)23-4)19-16(15)21/h5-8H,1-4H3
InChIKeyNAYFXZYSDMLBMH-UHFFFAOYSA-N
MW329.79 g/mol
LogP3.76
Rot. Bonds2

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

methyl 7-chloro-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 137480920) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is methyl 7-chloro-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID137480920
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC Namemethyl 7-chloro-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(Cl)n2nc(C)c(-c3c(C)cccc3C)c2n1
InChIInChI=1S/C17H16ClN3O2/c1-9-6-5-7-10(2)14(9)15-11(3)20-21-13(18)8-12(17(22)23-4)19-16(15)21/h5-8H,1-4H3
InChIKeyNAYFXZYSDMLBMH-UHFFFAOYSA-N
XLogP3.76
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(2,6-dimethylphenyl)-2-methyl-7-[4-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137481220
methyl 3-(2,6-dimethylphenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137481144
3-(2,6-dimethylphenyl)-2-methyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 137481122
ethyl 3-(2,6-dimethylphenyl)-2,6-dimethyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 167337518
ethyl 7-(4-chlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 42877153
methyl 4-chloro-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126743206
7-(4-cyanoanilino)-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 137480972
methyl 7-chloropyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 59764217
7-chloro-3-(3-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine
CID 82274295
ethyl 7-chloro-2,5-dimethyl-3-(2,4,6-trimethylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 22249592
ethyl 2-methyl-3-(3-methylphenyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137481289
ethyl 3-(3-fluorophenyl)-2-methyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137481252

Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl 7-chloro-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate (CID 137480920) is methyl 7-chloro-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 7-chloro-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 7-chloro-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)c1cc(Cl)n2nc(C)c(-c3c(C)cccc3C)c2n1.
What is the InChIKey of methyl 7-chloro-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is NAYFXZYSDMLBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2/c1-9-6-5-7-10(2)14(9)15-11(3)20-21-13(18)8-12(17(22)23-4)19-16(15)21/h5-8H,1-4H3.
What are the key properties of methyl 7-chloro-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl 7-chloro-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 329.79 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 137480920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).