N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide

C17H22N6O2 — CID 166409944

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide
SMILESC#CCCC1(CCNC(=O)C2CCC(=O)N(c3cnn(C)c3)C2)N=N1
InChIInChI=1S/C17H22N6O2/c1-3-4-7-17(20-21-17)8-9-18-16(25)13-5-6-15(24)23(11-13)14-10-19-22(2)12-14/h1,10,12-13H,4-9,11H2,2H3,(H,18,25)
InChIKeyQHDUURRZCGSPAT-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.24
Rot. Bonds7

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide (PubChem CID 166409944) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide
PubChem CID166409944
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide
SMILESC#CCCC1(CCNC(=O)C2CCC(=O)N(c3cnn(C)c3)C2)N=N1
InChIInChI=1S/C17H22N6O2/c1-3-4-7-17(20-21-17)8-9-18-16(25)13-5-6-15(24)23(11-13)14-10-19-22(2)12-14/h1,10,12-13H,4-9,11H2,2H3,(H,18,25)
InChIKeyQHDUURRZCGSPAT-UHFFFAOYSA-N
XLogP1.24
TPSA91.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[3-hydroxy-3-(hydroxymethyl)azetidine-1-carbonyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one
CID 136565324
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-5-carboxamide
CID 166409923
1,3,3-trimethyl-4-[1-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]piperazin-2-one
CID 136564463
5-[3-(cyclopropylmethyl)-4-oxoimidazolidine-1-carbonyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one
CID 167931670
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(3-hydroxypyrrolidin-1-yl)methyl]-1-methylpyrazole-3-carboxamide
CID 167901933
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(1-methylpyrazol-4-yl)methylamino]benzamide
CID 166416708
1-[1-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]-1,4-diazepan-5-one
CID 136563456
N-ethyl-1-(1-methylpyrazol-4-yl)-6-oxo-N-pyridin-4-ylpiperidine-3-carboxamide
CID 138026197
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(4-methoxyphenyl)methyl]azetidine-2-carboxamide
CID 166416704
5-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-1-(1-methylpyrazol-4-yl)piperidin-2-one
CID 136565214
methyl (3R)-1-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylate
CID 125424343
(3R)-N-(furan-2-ylmethyl)-1-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 97465205

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide (CID 166409944) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide is C#CCCC1(CCNC(=O)C2CCC(=O)N(c3cnn(C)c3)C2)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide?
The InChIKey is QHDUURRZCGSPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-3-4-7-17(20-21-17)8-9-18-16(25)13-5-6-15(24)23(11-13)14-10-19-22(2)12-14/h1,10,12-13H,4-9,11H2,2H3,(H,18,25).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 166409944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).