ethyl 7-chloro-2,5-dimethyl-3-(2,4,6-trimethylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate

C20H22ClN3O2 — CID 22249592

IUPACethyl 7-chloro-2,5-dimethyl-3-(2,4,6-trimethylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1c(C)nc2c(-c3c(C)cc(C)cc3C)c(C)nn2c1Cl
InChIInChI=1S/C20H22ClN3O2/c1-7-26-20(25)17-13(5)22-19-16(14(6)23-24(19)18(17)21)15-11(3)8-10(2)9-12(15)4/h8-9H,7H2,1-6H3
InChIKeySDKVJAAMWUPAKL-UHFFFAOYSA-N
MW371.87 g/mol
LogP4.77
Rot. Bonds3

About ethyl 7-chloro-2,5-dimethyl-3-(2,4,6-trimethylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-chloro-2,5-dimethyl-3-(2,4,6-trimethylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 22249592) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is ethyl 7-chloro-2,5-dimethyl-3-(2,4,6-trimethylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-2,5-dimethyl-3-(2,4,6-trimethylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID22249592
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Nameethyl 7-chloro-2,5-dimethyl-3-(2,4,6-trimethylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1c(C)nc2c(-c3c(C)cc(C)cc3C)c(C)nn2c1Cl
InChIInChI=1S/C20H22ClN3O2/c1-7-26-20(25)17-13(5)22-19-16(14(6)23-24(19)18(17)21)15-11(3)8-10(2)9-12(15)4/h8-9H,7H2,1-6H3
InChIKeySDKVJAAMWUPAKL-UHFFFAOYSA-N
XLogP4.77
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5,7-dichloro-2-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 82274664
ethyl 2-chloro-4,6-dimethylpyrimidine-5-carboxylate
CID 59868739
methyl 7-chloro-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137480920
ethyl 3-(2,6-dimethylphenyl)-2,6-dimethyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 167337518
ethyl 4-chloro-1,6-dimethylpyrrolo[2,3-b]pyridine-5-carboxylate
CID 135395277
ethyl 7-(4-chlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 42877153
ethyl 2,4,6-trichlorobenzoate
CID 91733956
2-[2-(7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl)-3,5-dimethylphenoxy]acetamide
CID 22249915
ethyl 2-hydroxy-4,6-dimethylbenzoate;ethyl 2,4,6-trimethylbenzoate
CID 159167019
3-[2,5-dimethyl-3-(2,4,6-trimethylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pentan-1-amine
CID 57181425
4-ethyl-3-[(4-methoxyphenyl)methyl]-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
CID 22249819
ethyl 6-[chloro(difluoro)methyl]-2,4-dimethylpyridine-3-carboxylate
CID 165455745

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-2,5-dimethyl-3-(2,4,6-trimethylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-chloro-2,5-dimethyl-3-(2,4,6-trimethylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 22249592) is ethyl 7-chloro-2,5-dimethyl-3-(2,4,6-trimethylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-chloro-2,5-dimethyl-3-(2,4,6-trimethylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-chloro-2,5-dimethyl-3-(2,4,6-trimethylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)c1c(C)nc2c(-c3c(C)cc(C)cc3C)c(C)nn2c1Cl.
What is the InChIKey of ethyl 7-chloro-2,5-dimethyl-3-(2,4,6-trimethylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is SDKVJAAMWUPAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2/c1-7-26-20(25)17-13(5)22-19-16(14(6)23-24(19)18(17)21)15-11(3)8-10(2)9-12(15)4/h8-9H,7H2,1-6H3.
What are the key properties of ethyl 7-chloro-2,5-dimethyl-3-(2,4,6-trimethylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-chloro-2,5-dimethyl-3-(2,4,6-trimethylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 371.87 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-2,5-dimethyl-3-(2,4,6-trimethylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 22249592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).