(4S)-5-methylidene-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-2-phenylpyrazolidin-3-one

C16H19N3O2 — CID 7029405

IUPAC(4S)-5-methylidene-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-2-phenylpyrazolidin-3-one
SMILESC=C1NN(c2ccccc2)C(=O)[C@@H]1/C=N/C[C@H]1CCCO1
InChIInChI=1S/C16H19N3O2/c1-12-15(11-17-10-14-8-5-9-21-14)16(20)19(18-12)13-6-3-2-4-7-13/h2-4,6-7,11,14-15,18H,1,5,8-10H2/b17-11+/t14-,15-/m1/s1
InChIKeyNKEQSIHMQAYJNT-DSWHRGLISA-N
MW285.35 g/mol
LogP1.92
Rot. Bonds4

About (4S)-5-methylidene-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-2-phenylpyrazolidin-3-one

(4S)-5-methylidene-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-2-phenylpyrazolidin-3-one (PubChem CID 7029405) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is (4S)-5-methylidene-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-2-phenylpyrazolidin-3-one.

Molecular Properties

Compound Name(4S)-5-methylidene-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-2-phenylpyrazolidin-3-one
PubChem CID7029405
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name(4S)-5-methylidene-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-2-phenylpyrazolidin-3-one
SMILESC=C1NN(c2ccccc2)C(=O)[C@@H]1/C=N/C[C@H]1CCCO1
InChIInChI=1S/C16H19N3O2/c1-12-15(11-17-10-14-8-5-9-21-14)16(20)19(18-12)13-6-3-2-4-7-13/h2-4,6-7,11,14-15,18H,1,5,8-10H2/b17-11+/t14-,15-/m1/s1
InChIKeyNKEQSIHMQAYJNT-DSWHRGLISA-N
XLogP1.92
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R)-1-(3,4-dimethylphenyl)-5-[[(2S)-oxolan-2-yl]methyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 6956073
(4R)-2-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-5-propyl-4H-pyrazol-3-one
CID 11859125
(4R)-5-methyl-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-4H-pyrazol-3-one
CID 11899526
(3R)-3-[[(2S)-oxolan-2-yl]methylamino]-1-phenylpyrrolidine-2,5-dione
CID 820458
5-methyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one
CID 55678727
3-oxo-5-(oxolan-2-ylmethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxylic acid
CID 178187612
3-[[(2R)-oxolan-2-yl]methyliminomethyl]-1H-indol-2-ol
CID 136783634
(5R)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[(2R)-oxolan-2-yl]methyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7222361
2-(1,3-benzothiazol-2-yl)-4-[C-methyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-5-phenyl-1H-pyrazol-3-one
CID 135728447
1-benzyl-5-[C-methyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7505819
1-benzyl-6-hydroxy-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]pyrimidine-2,4-dione
CID 937936
1-[[(2S)-oxolan-2-yl]methyliminomethyl]naphthalen-2-ol
CID 691470

Frequently Asked Questions

What is the IUPAC name of (4S)-5-methylidene-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-2-phenylpyrazolidin-3-one?
The IUPAC name of (4S)-5-methylidene-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-2-phenylpyrazolidin-3-one (CID 7029405) is (4S)-5-methylidene-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-2-phenylpyrazolidin-3-one.
What is the SMILES notation for (4S)-5-methylidene-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-2-phenylpyrazolidin-3-one?
The canonical SMILES for (4S)-5-methylidene-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-2-phenylpyrazolidin-3-one is C=C1NN(c2ccccc2)C(=O)[C@@H]1/C=N/C[C@H]1CCCO1.
What is the InChIKey of (4S)-5-methylidene-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-2-phenylpyrazolidin-3-one?
The InChIKey is NKEQSIHMQAYJNT-DSWHRGLISA-N. The full InChI is InChI=1S/C16H19N3O2/c1-12-15(11-17-10-14-8-5-9-21-14)16(20)19(18-12)13-6-3-2-4-7-13/h2-4,6-7,11,14-15,18H,1,5,8-10H2/b17-11+/t14-,15-/m1/s1.
What are the key properties of (4S)-5-methylidene-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-2-phenylpyrazolidin-3-one?
(4S)-5-methylidene-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-2-phenylpyrazolidin-3-one has a molecular weight of 285.35 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-methylidene-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-2-phenylpyrazolidin-3-one is sourced from PubChem (CID 7029405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).