3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-[2-[4-(pyrazol-1-ylmethyl)phenyl]ethynyl]phenyl]-1,2-oxazole

C32H31N5O3 — CID 174239303

IUPAC3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-[2-[4-(pyrazol-1-ylmethyl)phenyl]ethynyl]phenyl]-1,2-oxazole
SMILESCC(OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#Cc3ccc(Cn4cccn4)cc3)cc2)on1
InChIInChI=1S/C32H31N5O3/c1-24(39-31-5-2-3-20-38-31)32-33-17-19-36(32)23-29-21-30(40-35-29)28-14-12-26(13-15-28)7-6-25-8-10-27(11-9-25)22-37-18-4-16-34-37/h4,8-19,21,24,31H,2-3,5,20,22-23H2,1H3
InChIKeyLDRNNBIQRYZDBF-UHFFFAOYSA-N
MW533.63 g/mol
LogP5.84
Rot. Bonds8

About 3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-[2-[4-(pyrazol-1-ylmethyl)phenyl]ethynyl]phenyl]-1,2-oxazole

3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-[2-[4-(pyrazol-1-ylmethyl)phenyl]ethynyl]phenyl]-1,2-oxazole (PubChem CID 174239303) has the molecular formula C32H31N5O3 and a molecular weight of 533.63 g/mol. Its IUPAC name is 3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-[2-[4-(pyrazol-1-ylmethyl)phenyl]ethynyl]phenyl]-1,2-oxazole.

Molecular Properties

Compound Name3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-[2-[4-(pyrazol-1-ylmethyl)phenyl]ethynyl]phenyl]-1,2-oxazole
PubChem CID174239303
Molecular FormulaC32H31N5O3
Molecular Weight533.63 g/mol
Exact Mass533.24
IUPAC Name3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-[2-[4-(pyrazol-1-ylmethyl)phenyl]ethynyl]phenyl]-1,2-oxazole
SMILESCC(OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#Cc3ccc(Cn4cccn4)cc3)cc2)on1
InChIInChI=1S/C32H31N5O3/c1-24(39-31-5-2-3-20-38-31)32-33-17-19-36(32)23-29-21-30(40-35-29)28-14-12-26(13-15-28)7-6-25-8-10-27(11-9-25)22-37-18-4-16-34-37/h4,8-19,21,24,31H,2-3,5,20,22-23H2,1H3
InChIKeyLDRNNBIQRYZDBF-UHFFFAOYSA-N
XLogP5.84
TPSA80.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-[2-[4-(pyrazol-1-ylmethyl)phenyl]ethynyl]phenyl]-1,2-oxazole?
The IUPAC name of 3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-[2-[4-(pyrazol-1-ylmethyl)phenyl]ethynyl]phenyl]-1,2-oxazole (CID 174239303) is 3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-[2-[4-(pyrazol-1-ylmethyl)phenyl]ethynyl]phenyl]-1,2-oxazole.
What is the SMILES notation for 3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-[2-[4-(pyrazol-1-ylmethyl)phenyl]ethynyl]phenyl]-1,2-oxazole?
The canonical SMILES for 3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-[2-[4-(pyrazol-1-ylmethyl)phenyl]ethynyl]phenyl]-1,2-oxazole is CC(OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#Cc3ccc(Cn4cccn4)cc3)cc2)on1.
What is the InChIKey of 3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-[2-[4-(pyrazol-1-ylmethyl)phenyl]ethynyl]phenyl]-1,2-oxazole?
The InChIKey is LDRNNBIQRYZDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O3/c1-24(39-31-5-2-3-20-38-31)32-33-17-19-36(32)23-29-21-30(40-35-29)28-14-12-26(13-15-28)7-6-25-8-10-27(11-9-25)22-37-18-4-16-34-37/h4,8-19,21,24,31H,2-3,5,20,22-23H2,1H3.
What are the key properties of 3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-[2-[4-(pyrazol-1-ylmethyl)phenyl]ethynyl]phenyl]-1,2-oxazole?
3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-[2-[4-(pyrazol-1-ylmethyl)phenyl]ethynyl]phenyl]-1,2-oxazole has a molecular weight of 533.63 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-[2-[4-(pyrazol-1-ylmethyl)phenyl]ethynyl]phenyl]-1,2-oxazole is sourced from PubChem (CID 174239303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).