tert-butyl 2-[[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]-methylamino]acetate

C21H24Cl2N4O3 — CID 135844118

IUPACtert-butyl 2-[[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]-methylamino]acetate
SMILESCC1=C(C(=O)N(C)CC(=O)OC(C)(C)C)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIInChI=1S/C21H24Cl2N4O3/c1-12-18(20(29)26(5)11-17(28)30-21(2,3)4)19(27-16(25-12)8-9-24-27)13-6-7-14(22)15(23)10-13/h6-10,19,25H,11H2,1-5H3
InChIKeySWMKDESQCDTENU-UHFFFAOYSA-N
MW451.35 g/mol
LogP4.28
Rot. Bonds4

About tert-butyl 2-[[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]-methylamino]acetate

tert-butyl 2-[[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]-methylamino]acetate (PubChem CID 135844118) has the molecular formula C21H24Cl2N4O3 and a molecular weight of 451.35 g/mol. Its IUPAC name is tert-butyl 2-[[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]-methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]-methylamino]acetate
PubChem CID135844118
Molecular FormulaC21H24Cl2N4O3
Molecular Weight451.35 g/mol
Exact Mass450.12
IUPAC Nametert-butyl 2-[[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]-methylamino]acetate
SMILESCC1=C(C(=O)N(C)CC(=O)OC(C)(C)C)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIInChI=1S/C21H24Cl2N4O3/c1-12-18(20(29)26(5)11-17(28)30-21(2,3)4)19(27-16(25-12)8-9-24-27)13-6-7-14(22)15(23)10-13/h6-10,19,25H,11H2,1-5H3
InChIKeySWMKDESQCDTENU-UHFFFAOYSA-N
XLogP4.28
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-(3,4-dichlorophenyl)-N,N-diethyl-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135843758
7-(3,4-dichlorophenyl)-5-methyl-N,N-dipentyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135843739
7-(3,4-dichlorophenyl)-N-ethyl-N-(2-methoxyethyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135843961
7-(3,4-dichlorophenyl)-5-methyl-N-(2-phenoxyethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135843906
[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(3-methylpiperidin-1-yl)methanone
CID 135843850
[(7R)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135960824
[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(methoxymethoxymethyl)pyrrolidin-1-yl]methanone
CID 135843830
[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 135843863
(2R)-1-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 136622137
5-cyclohexyl-7-(3,4-dichlorophenyl)-N,N-dipropyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135843718
7-(3,4-dichlorophenyl)-5-methyl-6-(1,3,6-trimethylimidazo[4,5-d]pyrazol-5-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine
CID 135843748
tert-butyl 7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate;7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylic acid;trimethylsilyl trifluoromethanesulfonate
CID 158730340

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]-methylamino]acetate?
The IUPAC name of tert-butyl 2-[[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]-methylamino]acetate (CID 135844118) is tert-butyl 2-[[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]-methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]-methylamino]acetate?
The canonical SMILES for tert-butyl 2-[[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]-methylamino]acetate is CC1=C(C(=O)N(C)CC(=O)OC(C)(C)C)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1.
What is the InChIKey of tert-butyl 2-[[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]-methylamino]acetate?
The InChIKey is SWMKDESQCDTENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4O3/c1-12-18(20(29)26(5)11-17(28)30-21(2,3)4)19(27-16(25-12)8-9-24-27)13-6-7-14(22)15(23)10-13/h6-10,19,25H,11H2,1-5H3.
What are the key properties of tert-butyl 2-[[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]-methylamino]acetate?
tert-butyl 2-[[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]-methylamino]acetate has a molecular weight of 451.35 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]-methylamino]acetate is sourced from PubChem (CID 135844118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).