1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide

C21H19N5O4 — CID 43063966

IUPAC1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(Cn2cncn2)cc1)C1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C21H19N5O4/c27-20-7-15(10-26(20)17-5-6-18-19(8-17)30-13-29-18)21(28)24-16-3-1-14(2-4-16)9-25-12-22-11-23-25/h1-6,8,11-12,15H,7,9-10,13H2,(H,24,28)
InChIKeyQVQXFTKAJCXUCM-UHFFFAOYSA-N
MW405.41 g/mol
LogP2.05
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide

1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 43063966) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID43063966
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(Cn2cncn2)cc1)C1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C21H19N5O4/c27-20-7-15(10-26(20)17-5-6-18-19(8-17)30-13-29-18)21(28)24-16-3-1-14(2-4-16)9-25-12-22-11-23-25/h1-6,8,11-12,15H,7,9-10,13H2,(H,24,28)
InChIKeyQVQXFTKAJCXUCM-UHFFFAOYSA-N
XLogP2.05
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[4-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55596198
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 41411831
1-(1,3-benzodioxol-5-yl)-N-(4-butylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791224
(3R)-N-(1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2458926
1-(1,3-benzodioxol-5-yl)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 108791309
1-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791257
1-(1,3-benzodioxol-5-yl)-N-(4-ethylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43060382
5-oxo-1-propan-2-yl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 86929676
1-(1,3-benzodioxol-5-yl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 108743602
1-(1,3-benzodioxol-5-yl)-N-[4-(furan-2-carbonylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 46402214
(3S)-N-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6553260
1-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791215

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide (CID 43063966) is 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide is O=C(Nc1ccc(Cn2cncn2)cc1)C1CC(=O)N(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is QVQXFTKAJCXUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4/c27-20-7-15(10-26(20)17-5-6-18-19(8-17)30-13-29-18)21(28)24-16-3-1-14(2-4-16)9-25-12-22-11-23-25/h1-6,8,11-12,15H,7,9-10,13H2,(H,24,28).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 405.41 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 43063966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).