5-(2-methylpyrazole-3-carbonyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one

C21H25N7O3 — CID 110200511

IUPAC5-(2-methylpyrazole-3-carbonyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
SMILESCn1nccc1C(=O)N1CCCC(c2nc(-c3cccnc3)no2)CCNC(=O)CC1
InChIInChI=1S/C21H25N7O3/c1-27-17(7-11-24-27)21(30)28-12-3-5-15(6-10-23-18(29)8-13-28)20-25-19(26-31-20)16-4-2-9-22-14-16/h2,4,7,9,11,14-15H,3,5-6,8,10,12-13H2,1H3,(H,23,29)
InChIKeyIQZXJZBGEOHYSG-UHFFFAOYSA-N
MW423.48 g/mol
LogP1.78
Rot. Bonds3

About 5-(2-methylpyrazole-3-carbonyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one

5-(2-methylpyrazole-3-carbonyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one (PubChem CID 110200511) has the molecular formula C21H25N7O3 and a molecular weight of 423.48 g/mol. Its IUPAC name is 5-(2-methylpyrazole-3-carbonyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name5-(2-methylpyrazole-3-carbonyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
PubChem CID110200511
Molecular FormulaC21H25N7O3
Molecular Weight423.48 g/mol
Exact Mass423.20
IUPAC Name5-(2-methylpyrazole-3-carbonyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
SMILESCn1nccc1C(=O)N1CCCC(c2nc(-c3cccnc3)no2)CCNC(=O)CC1
InChIInChI=1S/C21H25N7O3/c1-27-17(7-11-24-27)21(30)28-12-3-5-15(6-10-23-18(29)8-13-28)20-25-19(26-31-20)16-4-2-9-22-14-16/h2,4,7,9,11,14-15H,3,5-6,8,10,12-13H2,1H3,(H,23,29)
InChIKeyIQZXJZBGEOHYSG-UHFFFAOYSA-N
XLogP1.78
TPSA119.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-(1-methylimidazole-2-carbonyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
CID 110200516
5-(6-methylpyridine-3-carbonyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
CID 110200484
5-(2,4-dimethoxybenzoyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
CID 110200476
ethyl 3-[[4-oxo-8-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carbonyl]amino]propanoate
CID 110200559
5-(cyclohexanecarbonyl)-9-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
CID 110200400
5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
CID 110200546
4-[[4-oxo-8-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundec-1-yl]methyl]benzonitrile
CID 110200526
3-[[4-oxo-8-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundec-1-yl]methyl]benzonitrile
CID 110200529
1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 62317121
(1-methylindol-6-yl)-[(3S)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 97198977
(2-methylpyrazol-3-yl)-[3-(6-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidin-1-yl]methanone
CID 131669003
6-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)azetidine-1-carbonyl]diazinan-3-one
CID 75281240

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpyrazole-3-carbonyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one?
The IUPAC name of 5-(2-methylpyrazole-3-carbonyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one (CID 110200511) is 5-(2-methylpyrazole-3-carbonyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 5-(2-methylpyrazole-3-carbonyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one?
The canonical SMILES for 5-(2-methylpyrazole-3-carbonyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one is Cn1nccc1C(=O)N1CCCC(c2nc(-c3cccnc3)no2)CCNC(=O)CC1.
What is the InChIKey of 5-(2-methylpyrazole-3-carbonyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one?
The InChIKey is IQZXJZBGEOHYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O3/c1-27-17(7-11-24-27)21(30)28-12-3-5-15(6-10-23-18(29)8-13-28)20-25-19(26-31-20)16-4-2-9-22-14-16/h2,4,7,9,11,14-15H,3,5-6,8,10,12-13H2,1H3,(H,23,29).
What are the key properties of 5-(2-methylpyrazole-3-carbonyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one?
5-(2-methylpyrazole-3-carbonyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one has a molecular weight of 423.48 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpyrazole-3-carbonyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110200511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).