ethyl 3-oxo-5-(2-phenylethyl)-1,2-dihydropyrazole-4-carboxylate

C14H16N2O3 — CID 11129045

IUPACethyl 3-oxo-5-(2-phenylethyl)-1,2-dihydropyrazole-4-carboxylate
SMILESCCOC(=O)c1c(CCc2ccccc2)[nH][nH]c1=O
InChIInChI=1S/C14H16N2O3/c1-2-19-14(18)12-11(15-16-13(12)17)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,15,16,17)
InChIKeyULNWTQHSDSNDCG-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.66
Rot. Bonds5

About ethyl 3-oxo-5-(2-phenylethyl)-1,2-dihydropyrazole-4-carboxylate

ethyl 3-oxo-5-(2-phenylethyl)-1,2-dihydropyrazole-4-carboxylate (PubChem CID 11129045) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is ethyl 3-oxo-5-(2-phenylethyl)-1,2-dihydropyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-5-(2-phenylethyl)-1,2-dihydropyrazole-4-carboxylate
PubChem CID11129045
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Nameethyl 3-oxo-5-(2-phenylethyl)-1,2-dihydropyrazole-4-carboxylate
SMILESCCOC(=O)c1c(CCc2ccccc2)[nH][nH]c1=O
InChIInChI=1S/C14H16N2O3/c1-2-19-14(18)12-11(15-16-13(12)17)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,15,16,17)
InChIKeyULNWTQHSDSNDCG-UHFFFAOYSA-N
XLogP1.66
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-methyl-5-oxo-1,2-dihydropyrazole-4-carboxylate
CID 11389644
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ethyl 4-cycloheptyloxy-2-oxo-6-(2-phenylethyl)-1H-pyridine-3-carboxylate
CID 53303921
diethyl 3-(2-phenylethyl)-1,2-oxazole-4,5-dicarboxylate
CID 146164028
diethyl 5-amino-3-(2-phenylethyl)thiophene-2,4-dicarboxylate
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diethyl 2,6-dimethyl-4-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 3457513
ethyl 5-[(benzylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 53214097
ethyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate
CID 12677994
2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686765
ethyl 2-ethyl-3-(2-phenylethyl)benzoate
CID 118039726
ethyl 5-(2-phenylethyl)-1,3,4-oxadiazole-2-carboxylate
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CID 135029572

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-5-(2-phenylethyl)-1,2-dihydropyrazole-4-carboxylate?
The IUPAC name of ethyl 3-oxo-5-(2-phenylethyl)-1,2-dihydropyrazole-4-carboxylate (CID 11129045) is ethyl 3-oxo-5-(2-phenylethyl)-1,2-dihydropyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-oxo-5-(2-phenylethyl)-1,2-dihydropyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-oxo-5-(2-phenylethyl)-1,2-dihydropyrazole-4-carboxylate is CCOC(=O)c1c(CCc2ccccc2)[nH][nH]c1=O.
What is the InChIKey of ethyl 3-oxo-5-(2-phenylethyl)-1,2-dihydropyrazole-4-carboxylate?
The InChIKey is ULNWTQHSDSNDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-2-19-14(18)12-11(15-16-13(12)17)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,15,16,17).
What are the key properties of ethyl 3-oxo-5-(2-phenylethyl)-1,2-dihydropyrazole-4-carboxylate?
ethyl 3-oxo-5-(2-phenylethyl)-1,2-dihydropyrazole-4-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-5-(2-phenylethyl)-1,2-dihydropyrazole-4-carboxylate is sourced from PubChem (CID 11129045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).