3-[3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one

C27H22N4O3 — CID 75919021

IUPAC3-[3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one
SMILESO=C(C=Cc1cn(Cc2ccccc2)nc1-c1cccnc1)c1cccc(N2CCOC2=O)c1
InChIInChI=1S/C27H22N4O3/c32-25(21-8-4-10-24(16-21)31-14-15-34-27(31)33)12-11-23-19-30(18-20-6-2-1-3-7-20)29-26(23)22-9-5-13-28-17-22/h1-13,16-17,19H,14-15,18H2
InChIKeyPJKBTQMSRRJQMK-UHFFFAOYSA-N
MW450.50 g/mol
LogP4.85
Rot. Bonds7

About 3-[3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one

3-[3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one (PubChem CID 75919021) has the molecular formula C27H22N4O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is 3-[3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one
PubChem CID75919021
Molecular FormulaC27H22N4O3
Molecular Weight450.50 g/mol
Exact Mass450.17
IUPAC Name3-[3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one
SMILESO=C(C=Cc1cn(Cc2ccccc2)nc1-c1cccnc1)c1cccc(N2CCOC2=O)c1
InChIInChI=1S/C27H22N4O3/c32-25(21-8-4-10-24(16-21)31-14-15-34-27(31)33)12-11-23-19-30(18-20-6-2-1-3-7-20)29-26(23)22-9-5-13-28-17-22/h1-13,16-17,19H,14-15,18H2
InChIKeyPJKBTQMSRRJQMK-UHFFFAOYSA-N
XLogP4.85
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one (CID 75919021) is 3-[3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one is O=C(C=Cc1cn(Cc2ccccc2)nc1-c1cccnc1)c1cccc(N2CCOC2=O)c1.
What is the InChIKey of 3-[3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one?
The InChIKey is PJKBTQMSRRJQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3/c32-25(21-8-4-10-24(16-21)31-14-15-34-27(31)33)12-11-23-19-30(18-20-6-2-1-3-7-20)29-26(23)22-9-5-13-28-17-22/h1-13,16-17,19H,14-15,18H2.
What are the key properties of 3-[3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one?
3-[3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 450.50 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 75919021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).