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

C16H21N5O2 — CID 166410066

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methylpyrazol-4-yl)oxolane-2-carboxamide
SMILESC#CCCC1(CCNC(=O)C2(c3cnn(C)c3)CCCO2)N=N1
InChIInChI=1S/C16H21N5O2/c1-3-4-6-15(19-20-15)8-9-17-14(22)16(7-5-10-23-16)13-11-18-21(2)12-13/h1,11-12H,4-10H2,2H3,(H,17,22)
InChIKeyZZVINHFKFJMFCS-UHFFFAOYSA-N
MW315.38 g/mol
LogP1.51
Rot. Bonds7

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

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methylpyrazol-4-yl)oxolane-2-carboxamide (PubChem CID 166410066) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methylpyrazol-4-yl)oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methylpyrazol-4-yl)oxolane-2-carboxamide
PubChem CID166410066
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methylpyrazol-4-yl)oxolane-2-carboxamide
SMILESC#CCCC1(CCNC(=O)C2(c3cnn(C)c3)CCCO2)N=N1
InChIInChI=1S/C16H21N5O2/c1-3-4-6-15(19-20-15)8-9-17-14(22)16(7-5-10-23-16)13-11-18-21(2)12-13/h1,11-12H,4-10H2,2H3,(H,17,22)
InChIKeyZZVINHFKFJMFCS-UHFFFAOYSA-N
XLogP1.51
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.51
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

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-5-carboxamide
CID 166409923
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
CID 167794730
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(1-methylpyrazol-4-yl)methylamino]benzamide
CID 166416708
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide
CID 166409944
1-acetamido-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,4-dihydro-2H-naphthalene-1-carboxamide
CID 166416499
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2H-triazol-4-ylmethyl)cyclobutane-1-carboxamide
CID 167784530
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)acetamide
CID 166430030
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-methyl-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxamide
CID 166416658
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-dimethyl-1-(oxan-2-yl)pyrazole-4-carboxamide
CID 166410056
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,3-difluoro-1-pyridin-3-ylcyclobutane-1-carboxamide
CID 146152633
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-2-phenylacetamide
CID 167842755
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(pyrrolidine-1-carbonyl)benzamide
CID 166409963

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methylpyrazol-4-yl)oxolane-2-carboxamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methylpyrazol-4-yl)oxolane-2-carboxamide (CID 166410066) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methylpyrazol-4-yl)oxolane-2-carboxamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methylpyrazol-4-yl)oxolane-2-carboxamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methylpyrazol-4-yl)oxolane-2-carboxamide is C#CCCC1(CCNC(=O)C2(c3cnn(C)c3)CCCO2)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methylpyrazol-4-yl)oxolane-2-carboxamide?
The InChIKey is ZZVINHFKFJMFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-3-4-6-15(19-20-15)8-9-17-14(22)16(7-5-10-23-16)13-11-18-21(2)12-13/h1,11-12H,4-10H2,2H3,(H,17,22).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methylpyrazol-4-yl)oxolane-2-carboxamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methylpyrazol-4-yl)oxolane-2-carboxamide has a molecular weight of 315.38 g/mol, XLogP of 1.51, 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]-2-(1-methylpyrazol-4-yl)oxolane-2-carboxamide is sourced from PubChem (CID 166410066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).