(4R)-4-(tert-butyliminomethyl)-2-(3,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-one

C17H23N3O — CID 7205574

IUPAC(4R)-4-(tert-butyliminomethyl)-2-(3,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(C)c(C)c2)C(=O)[C@@H]1/C=N/C(C)(C)C
InChIInChI=1S/C17H23N3O/c1-11-7-8-14(9-12(11)2)20-16(21)15(13(3)19-20)10-18-17(4,5)6/h7-10,15H,1-6H3/b18-10+/t15-/m1/s1
InChIKeyTYXSXAQBRJBGCT-BFERYNQYSA-N
MW285.39 g/mol
LogP3.51
Rot. Bonds2

About (4R)-4-(tert-butyliminomethyl)-2-(3,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-one

(4R)-4-(tert-butyliminomethyl)-2-(3,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-one (PubChem CID 7205574) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is (4R)-4-(tert-butyliminomethyl)-2-(3,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4R)-4-(tert-butyliminomethyl)-2-(3,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-one
PubChem CID7205574
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name(4R)-4-(tert-butyliminomethyl)-2-(3,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(C)c(C)c2)C(=O)[C@@H]1/C=N/C(C)(C)C
InChIInChI=1S/C17H23N3O/c1-11-7-8-14(9-12(11)2)20-16(21)15(13(3)19-20)10-18-17(4,5)6/h7-10,15H,1-6H3/b18-10+/t15-/m1/s1
InChIKeyTYXSXAQBRJBGCT-BFERYNQYSA-N
XLogP3.51
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R)-5-methyl-4-[(2-methylphenyl)iminomethyl]-2-phenyl-4H-pyrazol-3-one
CID 98154512
N-[(E)-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide
CID 21230929
(4R)-5-methyl-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-4H-pyrazol-3-one
CID 11899526
2-methyl-6-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170398545
2-methyl-3-[(E)-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]quinazolin-4-one
CID 10473624
4-[(2-hydroxy-5-methylphenyl)iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 170398315
4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-2-(4-methoxyphenyl)-5-methyl-4H-pyrazol-3-one
CID 170398311
2-(3-chloro-4-methylphenyl)-4-ethyl-5-methyl-4H-pyrazol-3-one
CID 60646276
N-[4-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]phenyl]acetamide
CID 27869886
4-[(4-ethoxyphenyl)iminomethyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 3796701
2-(3,4-dimethoxyphenyl)-N-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide
CID 3940794
1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carbaldehyde
CID 155304034

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(tert-butyliminomethyl)-2-(3,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-one?
The IUPAC name of (4R)-4-(tert-butyliminomethyl)-2-(3,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-one (CID 7205574) is (4R)-4-(tert-butyliminomethyl)-2-(3,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for (4R)-4-(tert-butyliminomethyl)-2-(3,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for (4R)-4-(tert-butyliminomethyl)-2-(3,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-one is CC1=NN(c2ccc(C)c(C)c2)C(=O)[C@@H]1/C=N/C(C)(C)C.
What is the InChIKey of (4R)-4-(tert-butyliminomethyl)-2-(3,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-one?
The InChIKey is TYXSXAQBRJBGCT-BFERYNQYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-11-7-8-14(9-12(11)2)20-16(21)15(13(3)19-20)10-18-17(4,5)6/h7-10,15H,1-6H3/b18-10+/t15-/m1/s1.
What are the key properties of (4R)-4-(tert-butyliminomethyl)-2-(3,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-one?
(4R)-4-(tert-butyliminomethyl)-2-(3,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-one has a molecular weight of 285.39 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(tert-butyliminomethyl)-2-(3,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 7205574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).