3-[4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one

C16H15N3O3 — CID 51101335

IUPAC3-[4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one
SMILESCn1cc(/C=C/C(=O)c2ccc(N3CCOC3=O)cc2)cn1
InChIInChI=1S/C16H15N3O3/c1-18-11-12(10-17-18)2-7-15(20)13-3-5-14(6-4-13)19-8-9-22-16(19)21/h2-7,10-11H,8-9H2,1H3/b7-2+
InChIKeyWHWRFLPQQZDXRM-FARCUNLSSA-N
MW297.31 g/mol
LogP2.27
Rot. Bonds4

About 3-[4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one

3-[4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one (PubChem CID 51101335) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-[4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one
PubChem CID51101335
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name3-[4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one
SMILESCn1cc(/C=C/C(=O)c2ccc(N3CCOC3=O)cc2)cn1
InChIInChI=1S/C16H15N3O3/c1-18-11-12(10-17-18)2-7-15(20)13-3-5-14(6-4-13)19-8-9-22-16(19)21/h2-7,10-11H,8-9H2,1H3/b7-2+
InChIKeyWHWRFLPQQZDXRM-FARCUNLSSA-N
XLogP2.27
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-1-enyl]benzoic acid
CID 71937000
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 4775934
1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 4775869
(E)-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-enoic acid
CID 115342398
(E)-1-(3,4-dichlorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 17022978
(E)-1-[4-(difluoromethoxy)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 6221662
(1E,4E)-1,5-bis(1-methylpyrazol-4-yl)penta-1,4-dien-3-one
CID 122177397
(E)-3-(1-methylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559185
3-[3-[3-(3-fluorophenyl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one
CID 78905744
3-[3-[(Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one
CID 129407104
4-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 43170119
N,N-diethyl-4-(2-oxo-1,3-oxazolidin-3-yl)benzamide
CID 52587818

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one (CID 51101335) is 3-[4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one is Cn1cc(/C=C/C(=O)c2ccc(N3CCOC3=O)cc2)cn1.
What is the InChIKey of 3-[4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one?
The InChIKey is WHWRFLPQQZDXRM-FARCUNLSSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-18-11-12(10-17-18)2-7-15(20)13-3-5-14(6-4-13)19-8-9-22-16(19)21/h2-7,10-11H,8-9H2,1H3/b7-2+.
What are the key properties of 3-[4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one?
3-[4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 297.31 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 51101335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).