ethyl 2-methyl-2-[(1-phenylpyrazol-4-yl)methyl]but-3-enoate

C17H20N2O2 — CID 102638918

IUPACethyl 2-methyl-2-[(1-phenylpyrazol-4-yl)methyl]but-3-enoate
SMILESC=CC(C)(Cc1cnn(-c2ccccc2)c1)C(=O)OCC
InChIInChI=1S/C17H20N2O2/c1-4-17(3,16(20)21-5-2)11-14-12-18-19(13-14)15-9-7-6-8-10-15/h4,6-10,12-13H,1,5,11H2,2-3H3
InChIKeyKVYHVWCEHXRMGD-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.17
Rot. Bonds6

About ethyl 2-methyl-2-[(1-phenylpyrazol-4-yl)methyl]but-3-enoate

ethyl 2-methyl-2-[(1-phenylpyrazol-4-yl)methyl]but-3-enoate (PubChem CID 102638918) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is ethyl 2-methyl-2-[(1-phenylpyrazol-4-yl)methyl]but-3-enoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[(1-phenylpyrazol-4-yl)methyl]but-3-enoate
PubChem CID102638918
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Nameethyl 2-methyl-2-[(1-phenylpyrazol-4-yl)methyl]but-3-enoate
SMILESC=CC(C)(Cc1cnn(-c2ccccc2)c1)C(=O)OCC
InChIInChI=1S/C17H20N2O2/c1-4-17(3,16(20)21-5-2)11-14-12-18-19(13-14)15-9-7-6-8-10-15/h4,6-10,12-13H,1,5,11H2,2-3H3
InChIKeyKVYHVWCEHXRMGD-UHFFFAOYSA-N
XLogP3.17
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-2-[(1-methylpyrazol-4-yl)methyl]but-3-enoate
CID 102638906
ethyl 2-[(3,5-dimethylphenyl)methyl]-2-methylbut-3-enoate
CID 102639297
N-tert-butyl-2-(1-phenylpyrazol-4-yl)acetamide
CID 47141475
2-cyclopropyl-2-methyl-3-(1-phenylpyrazol-4-yl)propanoic acid
CID 83148012
ethyl 1-[2-(1-phenylpyrazol-4-yl)acetyl]piperidine-4-carboxylate
CID 31763477
2-[ethyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-methylpropanoic acid
CID 62820285
ethyl 2-methyl-2-[(3-nitrophenyl)methyl]but-3-enoate
CID 102639035
ethyl 2-(1-benzothiophen-3-ylmethyl)-2-methylbut-3-enoate
CID 102639305
2-(ethylamino)-2-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 62835939
1-phenyl-4-propylpyrazole
CID 12902534
1-[(1-phenylpyrazol-4-yl)methyl]pyrazole-4-carboxylic acid
CID 43565278
methyl 2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]acetate
CID 47141661

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[(1-phenylpyrazol-4-yl)methyl]but-3-enoate?
The IUPAC name of ethyl 2-methyl-2-[(1-phenylpyrazol-4-yl)methyl]but-3-enoate (CID 102638918) is ethyl 2-methyl-2-[(1-phenylpyrazol-4-yl)methyl]but-3-enoate.
What is the SMILES notation for ethyl 2-methyl-2-[(1-phenylpyrazol-4-yl)methyl]but-3-enoate?
The canonical SMILES for ethyl 2-methyl-2-[(1-phenylpyrazol-4-yl)methyl]but-3-enoate is C=CC(C)(Cc1cnn(-c2ccccc2)c1)C(=O)OCC.
What is the InChIKey of ethyl 2-methyl-2-[(1-phenylpyrazol-4-yl)methyl]but-3-enoate?
The InChIKey is KVYHVWCEHXRMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-4-17(3,16(20)21-5-2)11-14-12-18-19(13-14)15-9-7-6-8-10-15/h4,6-10,12-13H,1,5,11H2,2-3H3.
What are the key properties of ethyl 2-methyl-2-[(1-phenylpyrazol-4-yl)methyl]but-3-enoate?
ethyl 2-methyl-2-[(1-phenylpyrazol-4-yl)methyl]but-3-enoate has a molecular weight of 284.36 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[(1-phenylpyrazol-4-yl)methyl]but-3-enoate is sourced from PubChem (CID 102638918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).