ethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoate

C16H20N2O2 — CID 62085446

IUPACethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoate
SMILESCCOC(=O)C(C)c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C16H20N2O2/c1-5-20-16(19)11(2)15-12(3)17-18(13(15)4)14-9-7-6-8-10-14/h6-11H,5H2,1-4H3
InChIKeyVRYNTQDFYGYUDX-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.16
Rot. Bonds4

About ethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoate

ethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoate (PubChem CID 62085446) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is ethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoate
PubChem CID62085446
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Nameethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoate
SMILESCCOC(=O)C(C)c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C16H20N2O2/c1-5-20-16(19)11(2)15-12(3)17-18(13(15)4)14-9-7-6-8-10-14/h6-11H,5H2,1-4H3
InChIKeyVRYNTQDFYGYUDX-UHFFFAOYSA-N
XLogP3.16
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]propanoate
CID 62085800
ethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,3-dihydroxypropanoate
CID 171867474
ethyl (2R)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-methoxybenzoyl)amino]acetate
CID 9194009
ethyl (2R)-2-[(3-bromofuran-2-carbonyl)amino]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 100640859
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-fluoroethanamine
CID 115039542
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethylpropan-1-amine
CID 79220349
ethyl 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoate
CID 20888137
2-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]propanoic acid
CID 55209552
methyl (2S)-2-[3,5-dimethyl-1-[(1-phenyltetrazol-5-yl)methyl]pyrazol-4-yl]propanoate
CID 97065527
methyl 2-[1-(2-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoate
CID 63035241
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-sulfanylpropane-1,2-diol
CID 170821242
3-(4-chlorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid
CID 101421740

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoate?
The IUPAC name of ethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoate (CID 62085446) is ethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoate.
What is the SMILES notation for ethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoate?
The canonical SMILES for ethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoate is CCOC(=O)C(C)c1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of ethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoate?
The InChIKey is VRYNTQDFYGYUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-5-20-16(19)11(2)15-12(3)17-18(13(15)4)14-9-7-6-8-10-14/h6-11H,5H2,1-4H3.
What are the key properties of ethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoate?
ethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoate has a molecular weight of 272.35 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoate is sourced from PubChem (CID 62085446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).