3-ethynyl-4-[2-methyl-5-[5-[2-methyl-5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pent-4-yn-2-yl]-1,2-oxazol-3-yl]pent-4-yn-2-yl]-1,2-oxazole

C27H30N4O2 — CID 91467209

IUPAC3-ethynyl-4-[2-methyl-5-[5-[2-methyl-5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pent-4-yn-2-yl]-1,2-oxazol-3-yl]pent-4-yn-2-yl]-1,2-oxazole
SMILESC#Cc1nocc1C(C)(C)CC#Cc1cc(C(C)(C)CC#Cc2cc(C(C)C)n(C)n2)on1
InChIInChI=1S/C27H30N4O2/c1-9-23-22(18-32-30-23)26(4,5)14-11-13-21-17-25(33-29-21)27(6,7)15-10-12-20-16-24(19(2)3)31(8)28-20/h1,16-19H,14-15H2,2-8H3
InChIKeyZZXXPSAEIBMVIT-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.94
Rot. Bonds5

About 3-ethynyl-4-[2-methyl-5-[5-[2-methyl-5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pent-4-yn-2-yl]-1,2-oxazol-3-yl]pent-4-yn-2-yl]-1,2-oxazole

3-ethynyl-4-[2-methyl-5-[5-[2-methyl-5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pent-4-yn-2-yl]-1,2-oxazol-3-yl]pent-4-yn-2-yl]-1,2-oxazole (PubChem CID 91467209) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 3-ethynyl-4-[2-methyl-5-[5-[2-methyl-5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pent-4-yn-2-yl]-1,2-oxazol-3-yl]pent-4-yn-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-ethynyl-4-[2-methyl-5-[5-[2-methyl-5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pent-4-yn-2-yl]-1,2-oxazol-3-yl]pent-4-yn-2-yl]-1,2-oxazole
PubChem CID91467209
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name3-ethynyl-4-[2-methyl-5-[5-[2-methyl-5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pent-4-yn-2-yl]-1,2-oxazol-3-yl]pent-4-yn-2-yl]-1,2-oxazole
SMILESC#Cc1nocc1C(C)(C)CC#Cc1cc(C(C)(C)CC#Cc2cc(C(C)C)n(C)n2)on1
InChIInChI=1S/C27H30N4O2/c1-9-23-22(18-32-30-23)26(4,5)14-11-13-21-17-25(33-29-21)27(6,7)15-10-12-20-16-24(19(2)3)31(8)28-20/h1,16-19H,14-15H2,2-8H3
InChIKeyZZXXPSAEIBMVIT-UHFFFAOYSA-N
XLogP4.94
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-ethynyl-4-[2-methyl-5-[5-[2-methyl-5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pent-4-yn-2-yl]-1,2-oxazol-3-yl]pent-4-yn-2-yl]-1,2-oxazole?
The IUPAC name of 3-ethynyl-4-[2-methyl-5-[5-[2-methyl-5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pent-4-yn-2-yl]-1,2-oxazol-3-yl]pent-4-yn-2-yl]-1,2-oxazole (CID 91467209) is 3-ethynyl-4-[2-methyl-5-[5-[2-methyl-5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pent-4-yn-2-yl]-1,2-oxazol-3-yl]pent-4-yn-2-yl]-1,2-oxazole.
What is the SMILES notation for 3-ethynyl-4-[2-methyl-5-[5-[2-methyl-5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pent-4-yn-2-yl]-1,2-oxazol-3-yl]pent-4-yn-2-yl]-1,2-oxazole?
The canonical SMILES for 3-ethynyl-4-[2-methyl-5-[5-[2-methyl-5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pent-4-yn-2-yl]-1,2-oxazol-3-yl]pent-4-yn-2-yl]-1,2-oxazole is C#Cc1nocc1C(C)(C)CC#Cc1cc(C(C)(C)CC#Cc2cc(C(C)C)n(C)n2)on1.
What is the InChIKey of 3-ethynyl-4-[2-methyl-5-[5-[2-methyl-5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pent-4-yn-2-yl]-1,2-oxazol-3-yl]pent-4-yn-2-yl]-1,2-oxazole?
The InChIKey is ZZXXPSAEIBMVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-9-23-22(18-32-30-23)26(4,5)14-11-13-21-17-25(33-29-21)27(6,7)15-10-12-20-16-24(19(2)3)31(8)28-20/h1,16-19H,14-15H2,2-8H3.
What are the key properties of 3-ethynyl-4-[2-methyl-5-[5-[2-methyl-5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pent-4-yn-2-yl]-1,2-oxazol-3-yl]pent-4-yn-2-yl]-1,2-oxazole?
3-ethynyl-4-[2-methyl-5-[5-[2-methyl-5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pent-4-yn-2-yl]-1,2-oxazol-3-yl]pent-4-yn-2-yl]-1,2-oxazole has a molecular weight of 442.56 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-4-[2-methyl-5-[5-[2-methyl-5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pent-4-yn-2-yl]-1,2-oxazol-3-yl]pent-4-yn-2-yl]-1,2-oxazole is sourced from PubChem (CID 91467209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).