3-[(3S,4R)-5-(3-chlorophenyl)-4-ethyl-2-phenyl-3,4-dihydropyrazole-3-carbonyl]-1,3-oxazolidin-2-one

C21H20ClN3O3 — CID 25011038

IUPAC3-[(3S,4R)-5-(3-chlorophenyl)-4-ethyl-2-phenyl-3,4-dihydropyrazole-3-carbonyl]-1,3-oxazolidin-2-one
SMILESCC[C@H]1C(c2cccc(Cl)c2)=NN(c2ccccc2)[C@@H]1C(=O)N1CCOC1=O
InChIInChI=1S/C21H20ClN3O3/c1-2-17-18(14-7-6-8-15(22)13-14)23-25(16-9-4-3-5-10-16)19(17)20(26)24-11-12-28-21(24)27/h3-10,13,17,19H,2,11-12H2,1H3/t17-,19-/m0/s1
InChIKeyHOKQBDBHVDQCPK-HKUYNNGSSA-N
MW397.86 g/mol
LogP3.94
Rot. Bonds4

About 3-[(3S,4R)-5-(3-chlorophenyl)-4-ethyl-2-phenyl-3,4-dihydropyrazole-3-carbonyl]-1,3-oxazolidin-2-one

3-[(3S,4R)-5-(3-chlorophenyl)-4-ethyl-2-phenyl-3,4-dihydropyrazole-3-carbonyl]-1,3-oxazolidin-2-one (PubChem CID 25011038) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is 3-[(3S,4R)-5-(3-chlorophenyl)-4-ethyl-2-phenyl-3,4-dihydropyrazole-3-carbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(3S,4R)-5-(3-chlorophenyl)-4-ethyl-2-phenyl-3,4-dihydropyrazole-3-carbonyl]-1,3-oxazolidin-2-one
PubChem CID25011038
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name3-[(3S,4R)-5-(3-chlorophenyl)-4-ethyl-2-phenyl-3,4-dihydropyrazole-3-carbonyl]-1,3-oxazolidin-2-one
SMILESCC[C@H]1C(c2cccc(Cl)c2)=NN(c2ccccc2)[C@@H]1C(=O)N1CCOC1=O
InChIInChI=1S/C21H20ClN3O3/c1-2-17-18(14-7-6-8-15(22)13-14)23-25(16-9-4-3-5-10-16)19(17)20(26)24-11-12-28-21(24)27/h3-10,13,17,19H,2,11-12H2,1H3/t17-,19-/m0/s1
InChIKeyHOKQBDBHVDQCPK-HKUYNNGSSA-N
XLogP3.94
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-5-(3-chlorophenyl)-4-ethyl-2-phenyl-3,4-dihydropyrazole-3-carbonyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(3S,4R)-5-(3-chlorophenyl)-4-ethyl-2-phenyl-3,4-dihydropyrazole-3-carbonyl]-1,3-oxazolidin-2-one (CID 25011038) is 3-[(3S,4R)-5-(3-chlorophenyl)-4-ethyl-2-phenyl-3,4-dihydropyrazole-3-carbonyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(3S,4R)-5-(3-chlorophenyl)-4-ethyl-2-phenyl-3,4-dihydropyrazole-3-carbonyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(3S,4R)-5-(3-chlorophenyl)-4-ethyl-2-phenyl-3,4-dihydropyrazole-3-carbonyl]-1,3-oxazolidin-2-one is CC[C@H]1C(c2cccc(Cl)c2)=NN(c2ccccc2)[C@@H]1C(=O)N1CCOC1=O.
What is the InChIKey of 3-[(3S,4R)-5-(3-chlorophenyl)-4-ethyl-2-phenyl-3,4-dihydropyrazole-3-carbonyl]-1,3-oxazolidin-2-one?
The InChIKey is HOKQBDBHVDQCPK-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-2-17-18(14-7-6-8-15(22)13-14)23-25(16-9-4-3-5-10-16)19(17)20(26)24-11-12-28-21(24)27/h3-10,13,17,19H,2,11-12H2,1H3/t17-,19-/m0/s1.
What are the key properties of 3-[(3S,4R)-5-(3-chlorophenyl)-4-ethyl-2-phenyl-3,4-dihydropyrazole-3-carbonyl]-1,3-oxazolidin-2-one?
3-[(3S,4R)-5-(3-chlorophenyl)-4-ethyl-2-phenyl-3,4-dihydropyrazole-3-carbonyl]-1,3-oxazolidin-2-one has a molecular weight of 397.86 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-5-(3-chlorophenyl)-4-ethyl-2-phenyl-3,4-dihydropyrazole-3-carbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 25011038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).