1-[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidin-1-yl]-3-pyridin-3-ylpropan-1-one

C18H17N5O3 — CID 3400878

IUPAC1-[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidin-1-yl]-3-pyridin-3-ylpropan-1-one
SMILESO=C(CCc1cccnc1)N1CCCN1C(=O)c1ccc2nonc2c1
InChIInChI=1S/C18H17N5O3/c24-17(7-4-13-3-1-8-19-12-13)22-9-2-10-23(22)18(25)14-5-6-15-16(11-14)21-26-20-15/h1,3,5-6,8,11-12H,2,4,7,9-10H2
InChIKeyWFTKIOKCXBBARS-UHFFFAOYSA-N
MW351.37 g/mol
LogP1.84
Rot. Bonds4

About 1-[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidin-1-yl]-3-pyridin-3-ylpropan-1-one

1-[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidin-1-yl]-3-pyridin-3-ylpropan-1-one (PubChem CID 3400878) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 1-[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidin-1-yl]-3-pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidin-1-yl]-3-pyridin-3-ylpropan-1-one
PubChem CID3400878
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name1-[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidin-1-yl]-3-pyridin-3-ylpropan-1-one
SMILESO=C(CCc1cccnc1)N1CCCN1C(=O)c1ccc2nonc2c1
InChIInChI=1S/C18H17N5O3/c24-17(7-4-13-3-1-8-19-12-13)22-9-2-10-23(22)18(25)14-5-6-15-16(11-14)21-26-20-15/h1,3,5-6,8,11-12H,2,4,7,9-10H2
InChIKeyWFTKIOKCXBBARS-UHFFFAOYSA-N
XLogP1.84
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,1,3-benzoxadiazol-5-yl-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 70763307
1-(3-pyridin-3-ylpropanoyl)piperidine-2-carboxylic acid
CID 43356028
2-(2,3-dihydro-1H-inden-2-yl)-1-[2-(pyridine-3-carbonyl)pyrazolidin-1-yl]ethanone
CID 3747779
3-pyridin-3-yl-1-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
CID 91768791
1-[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 134707300
2-[1-(3-pyridin-3-ylpropanoyl)piperidin-2-yl]acetic acid
CID 61009259
methyl 5-(3-pyridin-3-ylpropanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 50949120
1-(4-phenylpiperazin-1-yl)-3-pyridin-3-ylpropan-1-one
CID 110853162
3-(4-methylphenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798846
1-(2-methylquinolin-6-yl)-3-pyridin-3-ylpropan-1-one
CID 105121412
3-pyridin-3-yl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 70733613
1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 70717959

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidin-1-yl]-3-pyridin-3-ylpropan-1-one?
The IUPAC name of 1-[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidin-1-yl]-3-pyridin-3-ylpropan-1-one (CID 3400878) is 1-[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidin-1-yl]-3-pyridin-3-ylpropan-1-one.
What is the SMILES notation for 1-[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidin-1-yl]-3-pyridin-3-ylpropan-1-one?
The canonical SMILES for 1-[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidin-1-yl]-3-pyridin-3-ylpropan-1-one is O=C(CCc1cccnc1)N1CCCN1C(=O)c1ccc2nonc2c1.
What is the InChIKey of 1-[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidin-1-yl]-3-pyridin-3-ylpropan-1-one?
The InChIKey is WFTKIOKCXBBARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c24-17(7-4-13-3-1-8-19-12-13)22-9-2-10-23(22)18(25)14-5-6-15-16(11-14)21-26-20-15/h1,3,5-6,8,11-12H,2,4,7,9-10H2.
What are the key properties of 1-[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidin-1-yl]-3-pyridin-3-ylpropan-1-one?
1-[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidin-1-yl]-3-pyridin-3-ylpropan-1-one has a molecular weight of 351.37 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidin-1-yl]-3-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 3400878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).