(4S)-3-[(3R,4S)-2-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one

C21H21N3O4 — CID 154013803

IUPAC(4S)-3-[(3R,4S)-2-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCOc1ccc(N2N=C[C@@H](C)[C@@H]2C(=O)N2C(=O)OC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C21H21N3O4/c1-14-12-22-24(16-8-10-17(27-2)11-9-16)19(14)20(25)23-18(13-28-21(23)26)15-6-4-3-5-7-15/h3-12,14,18-19H,13H2,1-2H3/t14-,18-,19-/m1/s1
InChIKeyGAGCMDPWZPWORU-NIKGAXFTSA-N
MW379.42 g/mol
LogP3.23
Rot. Bonds4

About (4S)-3-[(3R,4S)-2-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[(3R,4S)-2-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 154013803) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (4S)-3-[(3R,4S)-2-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(3R,4S)-2-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID154013803
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name(4S)-3-[(3R,4S)-2-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCOc1ccc(N2N=C[C@@H](C)[C@@H]2C(=O)N2C(=O)OC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C21H21N3O4/c1-14-12-22-24(16-8-10-17(27-2)11-9-16)19(14)20(25)23-18(13-28-21(23)26)15-6-4-3-5-7-15/h3-12,14,18-19H,13H2,1-2H3/t14-,18-,19-/m1/s1
InChIKeyGAGCMDPWZPWORU-NIKGAXFTSA-N
XLogP3.23
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-3-[(3S,4R)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one
CID 155019869
(4S)-4-phenyl-3-[4,4,4-trifluoro-3-(4-methoxyphenyl)butanoyl]-1,3-oxazolidin-2-one
CID 15472864
(4R)-3-[(3S,4R)-1-benzyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one
CID 153407374
3-[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 6293644
(4S)-3-[(2S,3S)-2-bromo-3-(4-methoxy-2-methylphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 10961002
(4R)-3-[2-azido-3-(4-methoxyphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 135238850
imino-[3-(4-methoxyphenyl)-1-oxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)butan-2-yl]iminoazanium
CID 126957979
(4S)-3-[(2S,3S)-2-azido-3-(4-methoxyphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 99946142
(4S)-3-[(3S)-3-(4-methoxy-2-methylphenyl)-4-methylpentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 102004114
(4S)-3-(3-methoxyphenyl)-4-phenyl-1,3-oxazolidin-2-one
CID 34179074
3-[3-(6-methoxy-3-pyridinyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 138546991
4-phenyl-3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)-1,3-oxazolidin-2-one
CID 162535976

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(3R,4S)-2-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(3R,4S)-2-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one (CID 154013803) is (4S)-3-[(3R,4S)-2-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(3R,4S)-2-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(3R,4S)-2-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one is COc1ccc(N2N=C[C@@H](C)[C@@H]2C(=O)N2C(=O)OC[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (4S)-3-[(3R,4S)-2-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is GAGCMDPWZPWORU-NIKGAXFTSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14-12-22-24(16-8-10-17(27-2)11-9-16)19(14)20(25)23-18(13-28-21(23)26)15-6-4-3-5-7-15/h3-12,14,18-19H,13H2,1-2H3/t14-,18-,19-/m1/s1.
What are the key properties of (4S)-3-[(3R,4S)-2-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[(3R,4S)-2-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 379.42 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(3R,4S)-2-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 154013803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).