(4S,5S)-1,5-dimethyl-4-[1-(2-oxochromen-3-yl)ethylideneamino]-2-phenylpyrazolidin-3-one

C22H21N3O3 — CID 7157410

IUPAC(4S,5S)-1,5-dimethyl-4-[1-(2-oxochromen-3-yl)ethylideneamino]-2-phenylpyrazolidin-3-one
SMILESC/C(=N\[C@@H]1C(=O)N(c2ccccc2)N(C)[C@H]1C)c1cc2ccccc2oc1=O
InChIInChI=1S/C22H21N3O3/c1-14(18-13-16-9-7-8-12-19(16)28-22(18)27)23-20-15(2)24(3)25(21(20)26)17-10-5-4-6-11-17/h4-13,15,20H,1-3H3/b23-14+/t15-,20-/m0/s1
InChIKeyDVJAATZFODMYRL-GCVGFEQUSA-N
MW375.43 g/mol
LogP3.25
Rot. Bonds3

About (4S,5S)-1,5-dimethyl-4-[1-(2-oxochromen-3-yl)ethylideneamino]-2-phenylpyrazolidin-3-one

(4S,5S)-1,5-dimethyl-4-[1-(2-oxochromen-3-yl)ethylideneamino]-2-phenylpyrazolidin-3-one (PubChem CID 7157410) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is (4S,5S)-1,5-dimethyl-4-[1-(2-oxochromen-3-yl)ethylideneamino]-2-phenylpyrazolidin-3-one.

Molecular Properties

Compound Name(4S,5S)-1,5-dimethyl-4-[1-(2-oxochromen-3-yl)ethylideneamino]-2-phenylpyrazolidin-3-one
PubChem CID7157410
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name(4S,5S)-1,5-dimethyl-4-[1-(2-oxochromen-3-yl)ethylideneamino]-2-phenylpyrazolidin-3-one
SMILESC/C(=N\[C@@H]1C(=O)N(c2ccccc2)N(C)[C@H]1C)c1cc2ccccc2oc1=O
InChIInChI=1S/C22H21N3O3/c1-14(18-13-16-9-7-8-12-19(16)28-22(18)27)23-20-15(2)24(3)25(21(20)26)17-10-5-4-6-11-17/h4-13,15,20H,1-3H3/b23-14+/t15-,20-/m0/s1
InChIKeyDVJAATZFODMYRL-GCVGFEQUSA-N
XLogP3.25
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[C-methyl-N-[2-[1-(2-oxochromen-3-yl)ethylideneamino]ethyl]carbonimidoyl]chromen-2-one
CID 50741694
2-oxochromene-3-carboxylic acid
CID 161011590
3-[N-[(2S)-1-aminopropan-2-yl]-C-methylcarbonimidoyl]chromen-2-one
CID 95242333
3-(2-methyl-4-phenylpiperazine-1-carbonyl)chromen-2-one
CID 110741146
3-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]chromen-2-one
CID 2751679
3-[(Z)-C-methyl-N-[(E)-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]amino]carbonimidoyl]chromen-2-one
CID 6259368
2-[1-(2-oxochromen-3-yl)ethylidene]propanedinitrile
CID 4737661
3-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]chromen-2-one
CID 139225160
2-oxo-N-(5-oxo-1-phenylpyrrolidin-3-yl)chromene-3-carboxamide
CID 16822106
ethyl N-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]carbamate
CID 8972749
3-[(2S,3R)-3-phenyloxirane-2-carbonyl]chromen-2-one
CID 11231641
methyl 2-oxochromene-3-carboximidothioate
CID 86174846

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1,5-dimethyl-4-[1-(2-oxochromen-3-yl)ethylideneamino]-2-phenylpyrazolidin-3-one?
The IUPAC name of (4S,5S)-1,5-dimethyl-4-[1-(2-oxochromen-3-yl)ethylideneamino]-2-phenylpyrazolidin-3-one (CID 7157410) is (4S,5S)-1,5-dimethyl-4-[1-(2-oxochromen-3-yl)ethylideneamino]-2-phenylpyrazolidin-3-one.
What is the SMILES notation for (4S,5S)-1,5-dimethyl-4-[1-(2-oxochromen-3-yl)ethylideneamino]-2-phenylpyrazolidin-3-one?
The canonical SMILES for (4S,5S)-1,5-dimethyl-4-[1-(2-oxochromen-3-yl)ethylideneamino]-2-phenylpyrazolidin-3-one is C/C(=N\[C@@H]1C(=O)N(c2ccccc2)N(C)[C@H]1C)c1cc2ccccc2oc1=O.
What is the InChIKey of (4S,5S)-1,5-dimethyl-4-[1-(2-oxochromen-3-yl)ethylideneamino]-2-phenylpyrazolidin-3-one?
The InChIKey is DVJAATZFODMYRL-GCVGFEQUSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-14(18-13-16-9-7-8-12-19(16)28-22(18)27)23-20-15(2)24(3)25(21(20)26)17-10-5-4-6-11-17/h4-13,15,20H,1-3H3/b23-14+/t15-,20-/m0/s1.
What are the key properties of (4S,5S)-1,5-dimethyl-4-[1-(2-oxochromen-3-yl)ethylideneamino]-2-phenylpyrazolidin-3-one?
(4S,5S)-1,5-dimethyl-4-[1-(2-oxochromen-3-yl)ethylideneamino]-2-phenylpyrazolidin-3-one has a molecular weight of 375.43 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-1,5-dimethyl-4-[1-(2-oxochromen-3-yl)ethylideneamino]-2-phenylpyrazolidin-3-one is sourced from PubChem (CID 7157410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).