ethyl (2S)-2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetate

C21H21N3O2 — CID 125482183

IUPACethyl (2S)-2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetate
SMILESCCOC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)c1cnn(C)c1
InChIInChI=1S/C21H21N3O2/c1-3-26-21(25)20(18-14-22-24(2)15-18)23-19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-15,20H,3H2,1-2H3/t20-/m0/s1
InChIKeyVVMQXZDDAWZQLE-FQEVSTJZSA-N
MW347.42 g/mol
LogP3.56
Rot. Bonds6

About ethyl (2S)-2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetate

ethyl (2S)-2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetate (PubChem CID 125482183) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is ethyl (2S)-2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetate.

Molecular Properties

Compound Nameethyl (2S)-2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetate
PubChem CID125482183
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Nameethyl (2S)-2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetate
SMILESCCOC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)c1cnn(C)c1
InChIInChI=1S/C21H21N3O2/c1-3-26-21(25)20(18-14-22-24(2)15-18)23-19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-15,20H,3H2,1-2H3/t20-/m0/s1
InChIKeyVVMQXZDDAWZQLE-FQEVSTJZSA-N
XLogP3.56
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetate
CID 118318070
2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 118308749
ethyl (2R)-2-(benzhydrylideneamino)-2-pyrimidin-5-ylacetate
CID 125495060
ethyl (2S)-2-amino-2-(1-methylpyrazol-4-yl)acetate
CID 93311142
ethyl 2-(2-fluoroanilino)-2-(1-methylpyrazol-4-yl)acetate
CID 61001750
ethyl 2-(benzhydrylideneamino)pentanoate
CID 58898498
ethyl 2-(benzhydrylideneamino)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]acetate
CID 121361722
ethyl 2-(benzhydrylideneamino)-2-(7H-purin-2-yl)acetate
CID 87885359
2-methylprop-2-enyl 2-(benzhydrylideneamino)-2-phenylacetate
CID 101401204
2-amino-N-ethyl-N-(2-methylphenyl)-2-(1-methylpyrazol-4-yl)acetamide
CID 115289599
ethyl 2-(4-methylanilino)-2-(1-methylpyrazol-4-yl)acetate
CID 60991776
2-phenylprop-2-enyl 2-(benzhydrylideneamino)-2-phenylacetate
CID 101401205

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetate?
The IUPAC name of ethyl (2S)-2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetate (CID 125482183) is ethyl (2S)-2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetate.
What is the SMILES notation for ethyl (2S)-2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetate?
The canonical SMILES for ethyl (2S)-2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetate is CCOC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)c1cnn(C)c1.
What is the InChIKey of ethyl (2S)-2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetate?
The InChIKey is VVMQXZDDAWZQLE-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-3-26-21(25)20(18-14-22-24(2)15-18)23-19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-15,20H,3H2,1-2H3/t20-/m0/s1.
What are the key properties of ethyl (2S)-2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetate?
ethyl (2S)-2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetate has a molecular weight of 347.42 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetate is sourced from PubChem (CID 125482183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).