5-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidine-1-carbonyl]pyridine-2-carbonitrile

C19H16N4O4 — CID 3774759

IUPAC5-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidine-1-carbonyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(C(=O)N2CCCN2C(=O)Cc2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C19H16N4O4/c20-10-15-4-3-14(11-21-15)19(25)23-7-1-6-22(23)18(24)9-13-2-5-16-17(8-13)27-12-26-16/h2-5,8,11H,1,6-7,9,12H2
InChIKeyRYIMANJKRMHVRP-UHFFFAOYSA-N
MW364.36 g/mol
LogP1.51
Rot. Bonds3

About 5-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidine-1-carbonyl]pyridine-2-carbonitrile

5-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidine-1-carbonyl]pyridine-2-carbonitrile (PubChem CID 3774759) has the molecular formula C19H16N4O4 and a molecular weight of 364.36 g/mol. Its IUPAC name is 5-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidine-1-carbonyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidine-1-carbonyl]pyridine-2-carbonitrile
PubChem CID3774759
Molecular FormulaC19H16N4O4
Molecular Weight364.36 g/mol
Exact Mass364.12
IUPAC Name5-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidine-1-carbonyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(C(=O)N2CCCN2C(=O)Cc2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C19H16N4O4/c20-10-15-4-3-14(11-21-15)19(25)23-7-1-6-22(23)18(24)9-13-2-5-16-17(8-13)27-12-26-16/h2-5,8,11H,1,6-7,9,12H2
InChIKeyRYIMANJKRMHVRP-UHFFFAOYSA-N
XLogP1.51
TPSA95.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-yl)-1-[2-(3,4,5-trimethoxybenzoyl)pyrazolidin-1-yl]ethanone
CID 3872305
1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 3727599
1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-3-methylsulfanylpropan-1-one
CID 3791107
2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-cyclopropylpyrazolidine-1-carbothioamide
CID 3852196
(6-amino-3-pyridinyl)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone
CID 110854155
N-[2-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-2-oxoethyl]-3-methylbenzamide
CID 3785246
2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-methylprop-2-enyl)pyrazolidine-1-carbothioamide
CID 3827567
azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]methanone
CID 109157408
[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249928
1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidin-2-one
CID 14127905
2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide
CID 3549777
2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110613115

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidine-1-carbonyl]pyridine-2-carbonitrile?
The IUPAC name of 5-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidine-1-carbonyl]pyridine-2-carbonitrile (CID 3774759) is 5-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidine-1-carbonyl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidine-1-carbonyl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidine-1-carbonyl]pyridine-2-carbonitrile is N#Cc1ccc(C(=O)N2CCCN2C(=O)Cc2ccc3c(c2)OCO3)cn1.
What is the InChIKey of 5-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidine-1-carbonyl]pyridine-2-carbonitrile?
The InChIKey is RYIMANJKRMHVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4/c20-10-15-4-3-14(11-21-15)19(25)23-7-1-6-22(23)18(24)9-13-2-5-16-17(8-13)27-12-26-16/h2-5,8,11H,1,6-7,9,12H2.
What are the key properties of 5-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidine-1-carbonyl]pyridine-2-carbonitrile?
5-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidine-1-carbonyl]pyridine-2-carbonitrile has a molecular weight of 364.36 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidine-1-carbonyl]pyridine-2-carbonitrile is sourced from PubChem (CID 3774759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).