[1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methanol

C25H21N3O3S — CID 69422251

IUPAC[1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methanol
SMILESOCc1cn(Cc2ccc(OCc3coc(-c4ccccc4)n3)cc2)nc1-c1cccs1
InChIInChI=1S/C25H21N3O3S/c29-15-20-14-28(27-24(20)23-7-4-12-32-23)13-18-8-10-22(11-9-18)30-16-21-17-31-25(26-21)19-5-2-1-3-6-19/h1-12,14,17,29H,13,15-16H2
InChIKeyMQIRCCQVGAYFBM-UHFFFAOYSA-N
MW443.53 g/mol
LogP5.39
Rot. Bonds8

About [1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methanol

[1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methanol (PubChem CID 69422251) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is [1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methanol
PubChem CID69422251
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC Name[1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methanol
SMILESOCc1cn(Cc2ccc(OCc3coc(-c4ccccc4)n3)cc2)nc1-c1cccs1
InChIInChI=1S/C25H21N3O3S/c29-15-20-14-28(27-24(20)23-7-4-12-32-23)13-18-8-10-22(11-9-18)30-16-21-17-31-25(26-21)19-5-2-1-3-6-19/h1-12,14,17,29H,13,15-16H2
InChIKeyMQIRCCQVGAYFBM-UHFFFAOYSA-N
XLogP5.39
TPSA73.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methanol?
The IUPAC name of [1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methanol (CID 69422251) is [1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methanol.
What is the SMILES notation for [1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methanol?
The canonical SMILES for [1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methanol is OCc1cn(Cc2ccc(OCc3coc(-c4ccccc4)n3)cc2)nc1-c1cccs1.
What is the InChIKey of [1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methanol?
The InChIKey is MQIRCCQVGAYFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c29-15-20-14-28(27-24(20)23-7-4-12-32-23)13-18-8-10-22(11-9-18)30-16-21-17-31-25(26-21)19-5-2-1-3-6-19/h1-12,14,17,29H,13,15-16H2.
What are the key properties of [1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methanol?
[1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methanol has a molecular weight of 443.53 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methanol is sourced from PubChem (CID 69422251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).