ethyl 3-(4-methoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate

C16H20N2O4 — CID 71706283

IUPACethyl 3-(4-methoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
SMILESCCOC(=O)CC(c1ccc(OC)cc1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C16H20N2O4/c1-4-22-14(19)9-13(15-10(2)17-18-16(15)20)11-5-7-12(21-3)8-6-11/h5-8,13H,4,9H2,1-3H3,(H2,17,18,20)
InChIKeyUNSQVPHDCLOCSR-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.11
Rot. Bonds6

About ethyl 3-(4-methoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate

ethyl 3-(4-methoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate (PubChem CID 71706283) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is ethyl 3-(4-methoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-methoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
PubChem CID71706283
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Nameethyl 3-(4-methoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
SMILESCCOC(=O)CC(c1ccc(OC)cc1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C16H20N2O4/c1-4-22-14(19)9-13(15-10(2)17-18-16(15)20)11-5-7-12(21-3)8-6-11/h5-8,13H,4,9H2,1-3H3,(H2,17,18,20)
InChIKeyUNSQVPHDCLOCSR-UHFFFAOYSA-N
XLogP2.11
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl {4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenoxy}acetate
CID 3154672
ethyl 4-(3,4-dimethoxyphenyl)-3,6-dihydroxy-6-methyl-4,5,6,7-tetrahydro-2H-indazole-5-carboxylate
CID 3484223
4,4'-[(2,5-dimethoxyphenyl)methylene]bis(3-methyl-1H-pyrazol-5-ol)
CID 2936192
4,4'-[(4-isopropoxy-3-methoxyphenyl)methylene]bis(3-methyl-1H-pyrazol-5-ol)
CID 2939491
4,4'-[(3,4-diethoxyphenyl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
CID 3152418
4,4'-{[5-methoxy-2-(prop-2-yn-1-yloxy)phenyl]methanediyl}bis(3-methyl-1H-pyrazol-5-ol)
CID 3157962
4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenyl 2-methoxybenzoate
CID 3470051
4-[(4-Ethoxy-3-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 3774739
ethyl {4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenoxy}acetate
CID 3154667
4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenyl 4-methoxybenzoate
CID 2913985
4,4'-({3-[(4-fluorobenzyl)oxy]phenyl}methylene)bis(3-methyl-1H-pyrazol-5-ol)
CID 2940429
4-[(2-Hydroxy-5-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 3154671

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate?
The IUPAC name of ethyl 3-(4-methoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate (CID 71706283) is ethyl 3-(4-methoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate.
What is the SMILES notation for ethyl 3-(4-methoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate?
The canonical SMILES for ethyl 3-(4-methoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate is CCOC(=O)CC(c1ccc(OC)cc1)c1c(C)[nH][nH]c1=O.
What is the InChIKey of ethyl 3-(4-methoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate?
The InChIKey is UNSQVPHDCLOCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-4-22-14(19)9-13(15-10(2)17-18-16(15)20)11-5-7-12(21-3)8-6-11/h5-8,13H,4,9H2,1-3H3,(H2,17,18,20).
What are the key properties of ethyl 3-(4-methoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate?
ethyl 3-(4-methoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate has a molecular weight of 304.35 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate is sourced from PubChem (CID 71706283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).