(2R)-1-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C20H21Cl2N4O3+ — CID 136622137

IUPAC(2R)-1-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC1=C(C(=O)[N+]2(C(=O)O)CCC[C@H]2C)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIInChI=1S/C20H20Cl2N4O3/c1-11-4-3-9-26(11,20(28)29)19(27)17-12(2)24-16-7-8-23-25(16)18(17)13-5-6-14(21)15(22)10-13/h5-8,10-11,18H,3-4,9H2,1-2H3,(H-,23,24,27,28,29)/p+1/t11-,18?,26?/m1/s1
InChIKeyJGLOVCLXRAQZJY-BUYMUIGLSA-O
MW436.32 g/mol
LogP4.68
Rot. Bonds2

About (2R)-1-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 136622137) has the molecular formula C20H21Cl2N4O3+ and a molecular weight of 436.32 g/mol. Its IUPAC name is (2R)-1-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID136622137
Molecular FormulaC20H21Cl2N4O3+
Molecular Weight436.32 g/mol
Exact Mass435.10
IUPAC Name(2R)-1-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC1=C(C(=O)[N+]2(C(=O)O)CCC[C@H]2C)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIInChI=1S/C20H20Cl2N4O3/c1-11-4-3-9-26(11,20(28)29)19(27)17-12(2)24-16-7-8-23-25(16)18(17)13-5-6-14(21)15(22)10-13/h5-8,10-11,18H,3-4,9H2,1-2H3,(H-,23,24,27,28,29)/p+1/t11-,18?,26?/m1/s1
InChIKeyJGLOVCLXRAQZJY-BUYMUIGLSA-O
XLogP4.68
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.32
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (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) is (2R)-1-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is CC1=C(C(=O)[N+]2(C(=O)O)CCC[C@H]2C)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1.
What is the InChIKey of (2R)-1-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is JGLOVCLXRAQZJY-BUYMUIGLSA-O. The full InChI is InChI=1S/C20H20Cl2N4O3/c1-11-4-3-9-26(11,20(28)29)19(27)17-12(2)24-16-7-8-23-25(16)18(17)13-5-6-14(21)15(22)10-13/h5-8,10-11,18H,3-4,9H2,1-2H3,(H-,23,24,27,28,29)/p+1/t11-,18?,26?/m1/s1.
What are the key properties of (2R)-1-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 436.32 g/mol, XLogP of 4.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 136622137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).