[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone

C25H18N4O5 — CID 54584104

IUPAC[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
SMILESO=C(c1cc(-c2ccc3c(c2)OCO3)on1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C25H18N4O5/c30-21-6-2-1-5-17(21)20-11-18(16-4-3-9-26-13-16)27-29(20)25(31)19-12-23(34-28-19)15-7-8-22-24(10-15)33-14-32-22/h1-10,12-13,20,30H,11,14H2
InChIKeyGGZOCCRMEBZMPC-UHFFFAOYSA-N
MW454.44 g/mol
LogP4.16
Rot. Bonds4

About [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone

[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 54584104) has the molecular formula C25H18N4O5 and a molecular weight of 454.44 g/mol. Its IUPAC name is [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
PubChem CID54584104
Molecular FormulaC25H18N4O5
Molecular Weight454.44 g/mol
Exact Mass454.13
IUPAC Name[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
SMILESO=C(c1cc(-c2ccc3c(c2)OCO3)on1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C25H18N4O5/c30-21-6-2-1-5-17(21)20-11-18(16-4-3-9-26-13-16)27-29(20)25(31)19-12-23(34-28-19)15-7-8-22-24(10-15)33-14-32-22/h1-10,12-13,20,30H,11,14H2
InChIKeyGGZOCCRMEBZMPC-UHFFFAOYSA-N
XLogP4.16
TPSA110.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone (CID 54584104) is [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone is O=C(c1cc(-c2ccc3c(c2)OCO3)on1)N1N=C(c2cccnc2)CC1c1ccccc1O.
What is the InChIKey of [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is GGZOCCRMEBZMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O5/c30-21-6-2-1-5-17(21)20-11-18(16-4-3-9-26-13-16)27-29(20)25(31)19-12-23(34-28-19)15-7-8-22-24(10-15)33-14-32-22/h1-10,12-13,20,30H,11,14H2.
What are the key properties of [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 454.44 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 54584104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).