2-(2,6-dimethylanilino)-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

C21H21N3O2S — CID 119032207

IUPAC2-(2,6-dimethylanilino)-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1cccc(C)c1NCC(=O)N1N=C(c2ccco2)CC1c1cccs1
InChIInChI=1S/C21H21N3O2S/c1-14-6-3-7-15(2)21(14)22-13-20(25)24-17(19-9-5-11-27-19)12-16(23-24)18-8-4-10-26-18/h3-11,17,22H,12-13H2,1-2H3
InChIKeyRZOHUTNIHWJJDD-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.75
Rot. Bonds5

About 2-(2,6-dimethylanilino)-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

2-(2,6-dimethylanilino)-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 119032207) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 2-(2,6-dimethylanilino)-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(2,6-dimethylanilino)-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID119032207
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name2-(2,6-dimethylanilino)-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1cccc(C)c1NCC(=O)N1N=C(c2ccco2)CC1c1cccs1
InChIInChI=1S/C21H21N3O2S/c1-14-6-3-7-15(2)21(14)22-13-20(25)24-17(19-9-5-11-27-19)12-16(23-24)18-8-4-10-26-18/h3-11,17,22H,12-13H2,1-2H3
InChIKeyRZOHUTNIHWJJDD-UHFFFAOYSA-N
XLogP4.75
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 4961662
1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2-methylanilino)ethanone
CID 51109900
(2S)-1-[2-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-methyl-2-phenylimidazolidin-4-one
CID 99792192
2-(4-chlorophenyl)sulfanyl-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 46805616
4-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
CID 936646
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 55355802
1-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 41170244
2-[benzyl(propan-2-yl)amino]-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 46677516
1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(3-methylanilino)ethanone
CID 78792990
2-(3,5-dimethylanilino)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 94866420
2-[4-[2-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 43036047
1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone
CID 55362580

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylanilino)-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(2,6-dimethylanilino)-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 119032207) is 2-(2,6-dimethylanilino)-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(2,6-dimethylanilino)-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(2,6-dimethylanilino)-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is Cc1cccc(C)c1NCC(=O)N1N=C(c2ccco2)CC1c1cccs1.
What is the InChIKey of 2-(2,6-dimethylanilino)-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is RZOHUTNIHWJJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-14-6-3-7-15(2)21(14)22-13-20(25)24-17(19-9-5-11-27-19)12-16(23-24)18-8-4-10-26-18/h3-11,17,22H,12-13H2,1-2H3.
What are the key properties of 2-(2,6-dimethylanilino)-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
2-(2,6-dimethylanilino)-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 379.49 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylanilino)-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 119032207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).