N-[2-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide

C23H20Cl2N4O4 — CID 24525289

IUPACN-[2-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1ccnn1Cc1c(Cl)cccc1Cl)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C23H20Cl2N4O4/c24-17-2-1-3-18(25)16(17)13-29-21(6-7-26-29)27-23(31)14-10-22(30)28(12-14)15-4-5-19-20(11-15)33-9-8-32-19/h1-7,11,14H,8-10,12-13H2,(H,27,31)
InChIKeyVGXOXSHWVKNWCD-UHFFFAOYSA-N
MW487.34 g/mol
LogP4.00
Rot. Bonds5

About N-[2-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide

N-[2-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 24525289) has the molecular formula C23H20Cl2N4O4 and a molecular weight of 487.34 g/mol. Its IUPAC name is N-[2-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID24525289
Molecular FormulaC23H20Cl2N4O4
Molecular Weight487.34 g/mol
Exact Mass486.09
IUPAC NameN-[2-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1ccnn1Cc1c(Cl)cccc1Cl)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C23H20Cl2N4O4/c24-17-2-1-3-18(25)16(17)13-29-21(6-7-26-29)27-23(31)14-10-22(30)28(12-14)15-4-5-19-20(11-15)33-9-8-32-19/h1-7,11,14H,8-10,12-13H2,(H,27,31)
InChIKeyVGXOXSHWVKNWCD-UHFFFAOYSA-N
XLogP4.00
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.34
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-pyrimidin-2-ylpyrrolidine-3-carboxamide
CID 29367653
(3R)-N-(3-chloro-2,6-diethylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 41136530
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-pyridin-3-ylpyrrolidine-3-carboxamide
CID 2526301
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42655484
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 46547114
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2,6-di(propan-2-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 18206709
N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43053914
N-(2-chloro-4,6-dimethylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 18077926
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 41411831
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43049846
N-[3-chloro-4-(difluoromethoxy)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 18206285
(3R)-N-(1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2458926

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[2-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide (CID 24525289) is N-[2-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide is O=C(Nc1ccnn1Cc1c(Cl)cccc1Cl)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of N-[2-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is VGXOXSHWVKNWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O4/c24-17-2-1-3-18(25)16(17)13-29-21(6-7-26-29)27-23(31)14-10-22(30)28(12-14)15-4-5-19-20(11-15)33-9-8-32-19/h1-7,11,14H,8-10,12-13H2,(H,27,31).
What are the key properties of N-[2-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
N-[2-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 487.34 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 24525289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).