[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate

C26H23N3O5S — CID 43028216

IUPAC[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
SMILESCOc1cccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)c2ccc(CNC(C)=O)s2)c1
InChIInChI=1S/C26H23N3O5S/c1-17(30)27-14-21-11-12-24(35-21)23(31)16-34-26(32)22-15-29(19-8-4-3-5-9-19)28-25(22)18-7-6-10-20(13-18)33-2/h3-13,15H,14,16H2,1-2H3,(H,27,30)
InChIKeyLAFRHRHLNXWALV-UHFFFAOYSA-N
MW489.55 g/mol
LogP4.29
Rot. Bonds9

About [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate

[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 43028216) has the molecular formula C26H23N3O5S and a molecular weight of 489.55 g/mol. Its IUPAC name is [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID43028216
Molecular FormulaC26H23N3O5S
Molecular Weight489.55 g/mol
Exact Mass489.14
IUPAC Name[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
SMILESCOc1cccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)c2ccc(CNC(C)=O)s2)c1
InChIInChI=1S/C26H23N3O5S/c1-17(30)27-14-21-11-12-24(35-21)23(31)16-34-26(32)22-15-29(19-8-4-3-5-9-19)28-25(22)18-7-6-10-20(13-18)33-2/h3-13,15H,14,16H2,1-2H3,(H,27,30)
InChIKeyLAFRHRHLNXWALV-UHFFFAOYSA-N
XLogP4.29
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(cyclopentylamino)-2-oxoethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 2357802
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 8514669
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 51917518
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 23939459
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 2377631
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 27905541
N-(3-hydroxypropyl)-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 78795829
N-(3-amino-2,2-dimethyl-3-oxopropyl)-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 60557988
N-(2-acetamidoethyl)-3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazole-4-carboxamide
CID 26308914
3-(3-methoxyphenyl)-N-pentan-2-yl-1-phenylpyrazole-4-carboxamide
CID 42988857
N-(3-ethoxypropyl)-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 43016952
3-(3-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-1-phenylpyrazole-4-carboxamide
CID 29206299

Frequently Asked Questions

What is the IUPAC name of [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate (CID 43028216) is [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate is COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)c2ccc(CNC(C)=O)s2)c1.
What is the InChIKey of [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is LAFRHRHLNXWALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5S/c1-17(30)27-14-21-11-12-24(35-21)23(31)16-34-26(32)22-15-29(19-8-4-3-5-9-19)28-25(22)18-7-6-10-20(13-18)33-2/h3-13,15H,14,16H2,1-2H3,(H,27,30).
What are the key properties of [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 489.55 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 43028216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).