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

C16H20N2O4 — CID 171867474

IUPACethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C16H20N2O4/c1-4-22-16(21)15(20)14(19)13-10(2)17-18(11(13)3)12-8-6-5-7-9-12/h5-9,14-15,19-20H,4H2,1-3H3
InChIKeyLZQZAFJWJVQEDS-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.45
Rot. Bonds5

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

ethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,3-dihydroxypropanoate (PubChem CID 171867474) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is ethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,3-dihydroxypropanoate
PubChem CID171867474
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Nameethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C16H20N2O4/c1-4-22-16(21)15(20)14(19)13-10(2)17-18(11(13)3)12-8-6-5-7-9-12/h5-9,14-15,19-20H,4H2,1-3H3
InChIKeyLZQZAFJWJVQEDS-UHFFFAOYSA-N
XLogP1.45
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoate
CID 62085446
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-sulfanylpropane-1,2-diol
CID 170821242
ethyl 2-[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]propanoate
CID 62085800
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
3-(4-chlorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid
CID 101421740
ethyl (2R)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[(2R,4R)-2-ethyloxane-4-carbonyl]amino]acetate
CID 100680123
ethyl (2S)-2-[(4-cyclopropyl-1,3-thiazole-5-carbonyl)amino]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 100665432
ethyl 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoate
CID 20888137
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethylpropan-1-amine
CID 79220349
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] butanoate
CID 7796847

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,3-dihydroxypropanoate?
The IUPAC name of ethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,3-dihydroxypropanoate (CID 171867474) is ethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,3-dihydroxypropanoate.
What is the SMILES notation for ethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,3-dihydroxypropanoate?
The canonical SMILES for ethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,3-dihydroxypropanoate is CCOC(=O)C(O)C(O)c1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of ethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,3-dihydroxypropanoate?
The InChIKey is LZQZAFJWJVQEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-4-22-16(21)15(20)14(19)13-10(2)17-18(11(13)3)12-8-6-5-7-9-12/h5-9,14-15,19-20H,4H2,1-3H3.
What are the key properties of ethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,3-dihydroxypropanoate?
ethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,3-dihydroxypropanoate has a molecular weight of 304.35 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171867474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).