butyl 2-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate

C21H23FN2O3S2 — CID 3615459

IUPACbutyl 2-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate
SMILESCCCCOC(=O)CSCC(=O)N1N=C(c2cccs2)CC1c1ccc(F)cc1
InChIInChI=1S/C21H23FN2O3S2/c1-2-3-10-27-21(26)14-28-13-20(25)24-18(15-6-8-16(22)9-7-15)12-17(23-24)19-5-4-11-29-19/h4-9,11,18H,2-3,10,12-14H2,1H3
InChIKeyOVVJEAXJBXVSEO-UHFFFAOYSA-N
MW434.56 g/mol
LogP4.64
Rot. Bonds9

About butyl 2-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate

butyl 2-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate (PubChem CID 3615459) has the molecular formula C21H23FN2O3S2 and a molecular weight of 434.56 g/mol. Its IUPAC name is butyl 2-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Namebutyl 2-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate
PubChem CID3615459
Molecular FormulaC21H23FN2O3S2
Molecular Weight434.56 g/mol
Exact Mass434.11
IUPAC Namebutyl 2-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate
SMILESCCCCOC(=O)CSCC(=O)N1N=C(c2cccs2)CC1c1ccc(F)cc1
InChIInChI=1S/C21H23FN2O3S2/c1-2-3-10-27-21(26)14-28-13-20(25)24-18(15-6-8-16(22)9-7-15)12-17(23-24)19-5-4-11-29-19/h4-9,11,18H,2-3,10,12-14H2,1H3
InChIKeyOVVJEAXJBXVSEO-UHFFFAOYSA-N
XLogP4.64
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 2-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate with MolForge

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Related Compounds

5-Oxo-5-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)pentanoic acid
CID 3722479
4-[3-(4-ethylphenyl)-5-(2-thienyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-oxobutanoic acid
CID 6463356
2-(4,5-Dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 5086194
2-((4,5-dihydrothiazol-2-yl)thio)-1-(3-(thiophen-2-yl)-5-(p-tolyl)-4,5-dihydro-1H-pyrazol-1-yl)ethanone
CID 24892237
4-Oxo-4-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)butanoic acid
CID 3713131
1-(5-Phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone
CID 3828937
4-[5-(4-Methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3831575
1-[3-(4-Methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 4616073
1-ethyl-4-(2-(5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)-2-oxoethyl)piperazine-2,3-dione
CID 16194799
1-[3-(4-Fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 4428090
Ethyl 2-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate
CID 4435520
ethyl 3-((2-oxo-2-(3-(thiophen-2-yl)-5-(p-tolyl)-4,5-dihydro-1H-pyrazol-1-yl)ethyl)thio)propanoate
CID 5123570

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate?
The IUPAC name of butyl 2-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate (CID 3615459) is butyl 2-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for butyl 2-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for butyl 2-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate is CCCCOC(=O)CSCC(=O)N1N=C(c2cccs2)CC1c1ccc(F)cc1.
What is the InChIKey of butyl 2-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate?
The InChIKey is OVVJEAXJBXVSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3S2/c1-2-3-10-27-21(26)14-28-13-20(25)24-18(15-6-8-16(22)9-7-15)12-17(23-24)19-5-4-11-29-19/h4-9,11,18H,2-3,10,12-14H2,1H3.
What are the key properties of butyl 2-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate?
butyl 2-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate has a molecular weight of 434.56 g/mol, XLogP of 4.64, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 3615459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).