2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C21H25N3O4S — CID 41082185

IUPAC2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc(C2=NN(C(=O)CN(C)[C@@H]3CCS(=O)(=O)C3)[C@@H](c3ccco3)C2)cc1
InChIInChI=1S/C21H25N3O4S/c1-15-5-7-16(8-6-15)18-12-19(20-4-3-10-28-20)24(22-18)21(25)13-23(2)17-9-11-29(26,27)14-17/h3-8,10,17,19H,9,11-14H2,1-2H3/t17-,19-/m1/s1
InChIKeyOIBWJJONRQIOTC-IEBWSBKVSA-N
MW415.52 g/mol
LogP2.38
Rot. Bonds5

About 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 41082185) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID41082185
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc(C2=NN(C(=O)CN(C)[C@@H]3CCS(=O)(=O)C3)[C@@H](c3ccco3)C2)cc1
InChIInChI=1S/C21H25N3O4S/c1-15-5-7-16(8-6-15)18-12-19(20-4-3-10-28-20)24(22-18)21(25)13-23(2)17-9-11-29(26,27)14-17/h3-8,10,17,19H,9,11-14H2,1-2H3/t17-,19-/m1/s1
InChIKeyOIBWJJONRQIOTC-IEBWSBKVSA-N
XLogP2.38
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone with MolForge

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Related Compounds

2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 30629963
2-[[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]-N-propan-2-ylacetamide
CID 9050024
2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 129421625
1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl(1-thiophen-2-ylethyl)amino]ethanone
CID 18124904
N-[2-[(3R)-5-(3,4-dimethylphenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylacetamide
CID 93132837
5-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 3146335
2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoindole-1,3-dione
CID 7960044
2-[ethyl-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-N-propan-2-ylacetamide
CID 8906631
1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 7407270
1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(3-methoxyphenyl)methyl-methylamino]ethanone
CID 8780602
1-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 8530671
N-[2-[5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide
CID 83273958

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 41082185) is 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is Cc1ccc(C2=NN(C(=O)CN(C)[C@@H]3CCS(=O)(=O)C3)[C@@H](c3ccco3)C2)cc1.
What is the InChIKey of 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is OIBWJJONRQIOTC-IEBWSBKVSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-15-5-7-16(8-6-15)18-12-19(20-4-3-10-28-20)24(22-18)21(25)13-23(2)17-9-11-29(26,27)14-17/h3-8,10,17,19H,9,11-14H2,1-2H3/t17-,19-/m1/s1.
What are the key properties of 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 415.52 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 41082185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).