5-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one

C21H34N6O2 — CID 110200369

IUPAC5-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
SMILESCCn1ncc(CN2CCCC(c3nc(C(C)C)no3)CCNC(=O)CC2)c1C
InChIInChI=1S/C21H34N6O2/c1-5-27-16(4)18(13-23-27)14-26-11-6-7-17(8-10-22-19(28)9-12-26)21-24-20(15(2)3)25-29-21/h13,15,17H,5-12,14H2,1-4H3,(H,22,28)
InChIKeyNVYVJKAIEFRFQF-UHFFFAOYSA-N
MW402.54 g/mol
LogP2.99
Rot. Bonds5

About 5-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one

5-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one (PubChem CID 110200369) has the molecular formula C21H34N6O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 5-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name5-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
PubChem CID110200369
Molecular FormulaC21H34N6O2
Molecular Weight402.54 g/mol
Exact Mass402.27
IUPAC Name5-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
SMILESCCn1ncc(CN2CCCC(c3nc(C(C)C)no3)CCNC(=O)CC2)c1C
InChIInChI=1S/C21H34N6O2/c1-5-27-16(4)18(13-23-27)14-26-11-6-7-17(8-10-22-19(28)9-12-26)21-24-20(15(2)3)25-29-21/h13,15,17H,5-12,14H2,1-4H3,(H,22,28)
InChIKeyNVYVJKAIEFRFQF-UHFFFAOYSA-N
XLogP2.99
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(1-propan-2-ylindol-3-yl)methyl]-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
CID 110200366
5-(cyclopentanecarbonyl)-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
CID 110200350
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
N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-[(3S)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]acetamide
CID 95124791
4-[[4-oxo-8-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundec-1-yl]methyl]benzonitrile
CID 110200526
5-[(3R)-1-[(3-methylquinoxalin-2-yl)methyl]piperidin-3-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 99945566
3-methyl-5-[(3S)-1-[(1S)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-3-yl]-1,2,4-oxadiazole
CID 94571823
2-methoxy-6-propan-2-yl-3-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 131925092
5-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-1H-pyrazin-2-one
CID 90649325
3-[[4-oxo-8-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundec-1-yl]methyl]benzonitrile
CID 110200529
2-[(3S)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridine
CID 92589629
(1R,9S)-5-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172659795

Frequently Asked Questions

What is the IUPAC name of 5-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one?
The IUPAC name of 5-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one (CID 110200369) is 5-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 5-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one?
The canonical SMILES for 5-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one is CCn1ncc(CN2CCCC(c3nc(C(C)C)no3)CCNC(=O)CC2)c1C.
What is the InChIKey of 5-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one?
The InChIKey is NVYVJKAIEFRFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O2/c1-5-27-16(4)18(13-23-27)14-26-11-6-7-17(8-10-22-19(28)9-12-26)21-24-20(15(2)3)25-29-21/h13,15,17H,5-12,14H2,1-4H3,(H,22,28).
What are the key properties of 5-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one?
5-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one has a molecular weight of 402.54 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110200369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).