(2S,5R)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(1H-pyrazol-5-yl)oxolane-2-carboxamide

C15H19N5O2 — CID 166429657

IUPAC(2S,5R)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(1H-pyrazol-5-yl)oxolane-2-carboxamide
SMILESC#CCCC1(CCNC(=O)[C@@H]2CC[C@H](c3ccn[nH]3)O2)N=N1
InChIInChI=1S/C15H19N5O2/c1-2-3-7-15(19-20-15)8-10-16-14(21)13-5-4-12(22-13)11-6-9-17-18-11/h1,6,9,12-13H,3-5,7-8,10H2,(H,16,21)(H,17,18)/t12-,13+/m1/s1
InChIKeyACPODCZDNHGOLA-OLZOCXBDSA-N
MW301.35 g/mol
LogP1.71
Rot. Bonds7

About (2S,5R)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(1H-pyrazol-5-yl)oxolane-2-carboxamide

(2S,5R)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(1H-pyrazol-5-yl)oxolane-2-carboxamide (PubChem CID 166429657) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is (2S,5R)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(1H-pyrazol-5-yl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(1H-pyrazol-5-yl)oxolane-2-carboxamide
PubChem CID166429657
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Name(2S,5R)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(1H-pyrazol-5-yl)oxolane-2-carboxamide
SMILESC#CCCC1(CCNC(=O)[C@@H]2CC[C@H](c3ccn[nH]3)O2)N=N1
InChIInChI=1S/C15H19N5O2/c1-2-3-7-15(19-20-15)8-10-16-14(21)13-5-4-12(22-13)11-6-9-17-18-11/h1,6,9,12-13H,3-5,7-8,10H2,(H,16,21)(H,17,18)/t12-,13+/m1/s1
InChIKeyACPODCZDNHGOLA-OLZOCXBDSA-N
XLogP1.71
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(1H-pyrazol-5-yl)oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(1H-pyrazol-5-yl)oxolane-2-carboxamide (CID 166429657) is (2S,5R)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(1H-pyrazol-5-yl)oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(1H-pyrazol-5-yl)oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(1H-pyrazol-5-yl)oxolane-2-carboxamide is C#CCCC1(CCNC(=O)[C@@H]2CC[C@H](c3ccn[nH]3)O2)N=N1.
What is the InChIKey of (2S,5R)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(1H-pyrazol-5-yl)oxolane-2-carboxamide?
The InChIKey is ACPODCZDNHGOLA-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H19N5O2/c1-2-3-7-15(19-20-15)8-10-16-14(21)13-5-4-12(22-13)11-6-9-17-18-11/h1,6,9,12-13H,3-5,7-8,10H2,(H,16,21)(H,17,18)/t12-,13+/m1/s1.
What are the key properties of (2S,5R)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(1H-pyrazol-5-yl)oxolane-2-carboxamide?
(2S,5R)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(1H-pyrazol-5-yl)oxolane-2-carboxamide has a molecular weight of 301.35 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(1H-pyrazol-5-yl)oxolane-2-carboxamide is sourced from PubChem (CID 166429657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).