1-(1,3-benzodioxol-5-yl)-5-oxo-N-[3-(2-pyrazol-1-ylpropanoylamino)phenyl]pyrrolidine-3-carboxamide

C24H23N5O5 — CID 43072155

IUPAC1-(1,3-benzodioxol-5-yl)-5-oxo-N-[3-(2-pyrazol-1-ylpropanoylamino)phenyl]pyrrolidine-3-carboxamide
SMILESCC(C(=O)Nc1cccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)c1)n1cccn1
InChIInChI=1S/C24H23N5O5/c1-15(29-9-3-8-25-29)23(31)26-17-4-2-5-18(11-17)27-24(32)16-10-22(30)28(13-16)19-6-7-20-21(12-19)34-14-33-20/h2-9,11-12,15-16H,10,13-14H2,1H3,(H,26,31)(H,27,32)
InChIKeyKTQVASYWWHGNKG-UHFFFAOYSA-N
MW461.48 g/mol
LogP2.80
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[3-(2-pyrazol-1-ylpropanoylamino)phenyl]pyrrolidine-3-carboxamide

1-(1,3-benzodioxol-5-yl)-5-oxo-N-[3-(2-pyrazol-1-ylpropanoylamino)phenyl]pyrrolidine-3-carboxamide (PubChem CID 43072155) has the molecular formula C24H23N5O5 and a molecular weight of 461.48 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[3-(2-pyrazol-1-ylpropanoylamino)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-5-oxo-N-[3-(2-pyrazol-1-ylpropanoylamino)phenyl]pyrrolidine-3-carboxamide
PubChem CID43072155
Molecular FormulaC24H23N5O5
Molecular Weight461.48 g/mol
Exact Mass461.17
IUPAC Name1-(1,3-benzodioxol-5-yl)-5-oxo-N-[3-(2-pyrazol-1-ylpropanoylamino)phenyl]pyrrolidine-3-carboxamide
SMILESCC(C(=O)Nc1cccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)c1)n1cccn1
InChIInChI=1S/C24H23N5O5/c1-15(29-9-3-8-25-29)23(31)26-17-4-2-5-18(11-17)27-24(32)16-10-22(30)28(13-16)19-6-7-20-21(12-19)34-14-33-20/h2-9,11-12,15-16H,10,13-14H2,1H3,(H,26,31)(H,27,32)
InChIKeyKTQVASYWWHGNKG-UHFFFAOYSA-N
XLogP2.80
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[3-(methanesulfonamido)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 43060347
(3R)-N-(1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2458926
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 42999603
1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55674632
(3S)-N-(1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9388404
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42655484
1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 55864405
1-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 84503527
1-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791215
1-(1,3-benzodioxol-5-yl)-N-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108803770
(3R)-N-[3-(2-methylpropanoylamino)phenyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 7220564
N-[3-(2-methylpropanoylamino)phenyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 2984442

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[3-(2-pyrazol-1-ylpropanoylamino)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[3-(2-pyrazol-1-ylpropanoylamino)phenyl]pyrrolidine-3-carboxamide (CID 43072155) is 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[3-(2-pyrazol-1-ylpropanoylamino)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[3-(2-pyrazol-1-ylpropanoylamino)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[3-(2-pyrazol-1-ylpropanoylamino)phenyl]pyrrolidine-3-carboxamide is CC(C(=O)Nc1cccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)c1)n1cccn1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[3-(2-pyrazol-1-ylpropanoylamino)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is KTQVASYWWHGNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O5/c1-15(29-9-3-8-25-29)23(31)26-17-4-2-5-18(11-17)27-24(32)16-10-22(30)28(13-16)19-6-7-20-21(12-19)34-14-33-20/h2-9,11-12,15-16H,10,13-14H2,1H3,(H,26,31)(H,27,32).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[3-(2-pyrazol-1-ylpropanoylamino)phenyl]pyrrolidine-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-5-oxo-N-[3-(2-pyrazol-1-ylpropanoylamino)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 461.48 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 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-[3-(2-pyrazol-1-ylpropanoylamino)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 43072155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).