[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(methoxymethoxymethyl)pyrrolidin-1-yl]methanone

C21H24Cl2N4O3 — CID 135843830

IUPAC[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(methoxymethoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOCOCC1CCCN1C(=O)C1=C(C)Nc2ccnn2C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H24Cl2N4O3/c1-13-19(21(28)26-9-3-4-15(26)11-30-12-29-2)20(27-18(25-13)7-8-24-27)14-5-6-16(22)17(23)10-14/h5-8,10,15,20,25H,3-4,9,11-12H2,1-2H3
InChIKeyCTZIVHWNIUHSHJ-UHFFFAOYSA-N
MW451.35 g/mol
LogP4.09
Rot. Bonds6

About [7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(methoxymethoxymethyl)pyrrolidin-1-yl]methanone

[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(methoxymethoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 135843830) has the molecular formula C21H24Cl2N4O3 and a molecular weight of 451.35 g/mol. Its IUPAC name is [7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(methoxymethoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(methoxymethoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID135843830
Molecular FormulaC21H24Cl2N4O3
Molecular Weight451.35 g/mol
Exact Mass450.12
IUPAC Name[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(methoxymethoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOCOCC1CCCN1C(=O)C1=C(C)Nc2ccnn2C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H24Cl2N4O3/c1-13-19(21(28)26-9-3-4-15(26)11-30-12-29-2)20(27-18(25-13)7-8-24-27)14-5-6-16(22)17(23)10-14/h5-8,10,15,20,25H,3-4,9,11-12H2,1-2H3
InChIKeyCTZIVHWNIUHSHJ-UHFFFAOYSA-N
XLogP4.09
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(3-methylpiperidin-1-yl)methanone
CID 135843850
7-(3,4-dichlorophenyl)-N,N-diethyl-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135843758
7-(3,4-dichlorophenyl)-N-ethyl-N-(2-methoxyethyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135843961
[2-chloro-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-[(E)-2-methoxyethenyl]pyrrolidin-1-yl]methanone
CID 142067460
[(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
(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
[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
7-(3,4-dichlorophenyl)-5-methyl-N,N-dipentyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135843739
7-(3,4-dichlorophenyl)-5-methyl-N-(2-phenoxyethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135843906
(3,4-dichlorophenyl)-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 110866902
tert-butyl 2-[[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]-methylamino]acetate
CID 135844118
5-cyclohexyl-7-(3,4-dichlorophenyl)-N,N-dipropyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135843718

Frequently Asked Questions

What is the IUPAC name of [7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(methoxymethoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(methoxymethoxymethyl)pyrrolidin-1-yl]methanone (CID 135843830) is [7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(methoxymethoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(methoxymethoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(methoxymethoxymethyl)pyrrolidin-1-yl]methanone is COCOCC1CCCN1C(=O)C1=C(C)Nc2ccnn2C1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(methoxymethoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is CTZIVHWNIUHSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4O3/c1-13-19(21(28)26-9-3-4-15(26)11-30-12-29-2)20(27-18(25-13)7-8-24-27)14-5-6-16(22)17(23)10-14/h5-8,10,15,20,25H,3-4,9,11-12H2,1-2H3.
What are the key properties of [7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(methoxymethoxymethyl)pyrrolidin-1-yl]methanone?
[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(methoxymethoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 451.35 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(methoxymethoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 135843830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).