[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 1-phenylpyrazole-4-carboxylate

C18H16N2O3S — CID 18169782

IUPAC[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 1-phenylpyrazole-4-carboxylate
SMILESCCc1ccc(C(=O)COC(=O)c2cnn(-c3ccccc3)c2)s1
InChIInChI=1S/C18H16N2O3S/c1-2-15-8-9-17(24-15)16(21)12-23-18(22)13-10-19-20(11-13)14-6-4-3-5-7-14/h3-11H,2,12H2,1H3
InChIKeyPCEVYBBDBFJITB-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.54
Rot. Bonds6

About [2-(5-ethylthiophen-2-yl)-2-oxoethyl] 1-phenylpyrazole-4-carboxylate

[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 1-phenylpyrazole-4-carboxylate (PubChem CID 18169782) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is [2-(5-ethylthiophen-2-yl)-2-oxoethyl] 1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 1-phenylpyrazole-4-carboxylate
PubChem CID18169782
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 1-phenylpyrazole-4-carboxylate
SMILESCCc1ccc(C(=O)COC(=O)c2cnn(-c3ccccc3)c2)s1
InChIInChI=1S/C18H16N2O3S/c1-2-15-8-9-17(24-15)16(21)12-23-18(22)13-10-19-20(11-13)14-6-4-3-5-7-14/h3-11H,2,12H2,1H3
InChIKeyPCEVYBBDBFJITB-UHFFFAOYSA-N
XLogP3.54
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-oxopropyl 1-phenylpyrazole-4-carboxylate
CID 55425880
[2-(diethylamino)-2-oxoethyl] 1-phenylpyrazole-4-carboxylate
CID 55425881
1-(1-phenylpyrazol-4-yl)butan-1-one
CID 43161927
pyridin-3-ylmethyl 1-phenylpyrazole-4-carboxylate
CID 75485194
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 1-phenylpyrazole-4-carboxylate
CID 18166388
[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 2-nitrobenzoate
CID 18194948
N'-[2-(4-ethylphenoxy)acetyl]-1-phenylpyrazole-4-carbohydrazide
CID 9324440
1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 82365495
1-(1-phenylpyrazol-4-yl)heptan-1-one
CID 114752131
4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid
CID 43322472
(3-ethylphenyl)-(1-phenylpyrazol-4-yl)methanone
CID 105120280
ethyl 1-(2-acetylphenyl)pyrazole-4-carboxylate
CID 81499002

Frequently Asked Questions

What is the IUPAC name of [2-(5-ethylthiophen-2-yl)-2-oxoethyl] 1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-(5-ethylthiophen-2-yl)-2-oxoethyl] 1-phenylpyrazole-4-carboxylate (CID 18169782) is [2-(5-ethylthiophen-2-yl)-2-oxoethyl] 1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(5-ethylthiophen-2-yl)-2-oxoethyl] 1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-(5-ethylthiophen-2-yl)-2-oxoethyl] 1-phenylpyrazole-4-carboxylate is CCc1ccc(C(=O)COC(=O)c2cnn(-c3ccccc3)c2)s1.
What is the InChIKey of [2-(5-ethylthiophen-2-yl)-2-oxoethyl] 1-phenylpyrazole-4-carboxylate?
The InChIKey is PCEVYBBDBFJITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-2-15-8-9-17(24-15)16(21)12-23-18(22)13-10-19-20(11-13)14-6-4-3-5-7-14/h3-11H,2,12H2,1H3.
What are the key properties of [2-(5-ethylthiophen-2-yl)-2-oxoethyl] 1-phenylpyrazole-4-carboxylate?
[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 1-phenylpyrazole-4-carboxylate has a molecular weight of 340.40 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-ethylthiophen-2-yl)-2-oxoethyl] 1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 18169782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).