1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[methyl(thiophen-2-ylmethyl)amino]ethanone

C21H20ClN3O2S — CID 8965838

IUPAC1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[methyl(thiophen-2-ylmethyl)amino]ethanone
SMILESCN(CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)Cc1cccs1
InChIInChI=1S/C21H20ClN3O2S/c1-24(13-17-4-3-11-28-17)14-21(26)25-19(20-5-2-10-27-20)12-18(23-25)15-6-8-16(22)9-7-15/h2-11,19H,12-14H2,1H3/t19-/m0/s1
InChIKeyVQYFEWNTHFGACO-IBGZPJMESA-N
MW413.93 g/mol
LogP4.80
Rot. Bonds6

About 1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[methyl(thiophen-2-ylmethyl)amino]ethanone

1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[methyl(thiophen-2-ylmethyl)amino]ethanone (PubChem CID 8965838) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is 1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[methyl(thiophen-2-ylmethyl)amino]ethanone.

Molecular Properties

Compound Name1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[methyl(thiophen-2-ylmethyl)amino]ethanone
PubChem CID8965838
Molecular FormulaC21H20ClN3O2S
Molecular Weight413.93 g/mol
Exact Mass413.10
IUPAC Name1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[methyl(thiophen-2-ylmethyl)amino]ethanone
SMILESCN(CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)Cc1cccs1
InChIInChI=1S/C21H20ClN3O2S/c1-24(13-17-4-3-11-28-17)14-21(26)25-19(20-5-2-10-27-20)12-18(23-25)15-6-8-16(22)9-7-15/h2-11,19H,12-14H2,1H3/t19-/m0/s1
InChIKeyVQYFEWNTHFGACO-IBGZPJMESA-N
XLogP4.80
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide
CID 41119151
N-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide
CID 41119150
2-[[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]-N-propan-2-ylacetamide
CID 55387403
2-[[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]-N-propylacetamide
CID 9302999
2-[[[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]methyl]-3H-quinazolin-4-one
CID 135968891
1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl(1-thiophen-2-ylethyl)amino]ethanone
CID 18124904
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] thiophene-2-carboxylate
CID 16524163
2-[[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]-N-(2-ethylphenyl)acetamide
CID 55354311
[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate
CID 8007976
1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 3791502
1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(3-methoxyphenyl)methyl-methylamino]ethanone
CID 8780602
2-[[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]-N-methylacetamide
CID 78826679

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[methyl(thiophen-2-ylmethyl)amino]ethanone?
The IUPAC name of 1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[methyl(thiophen-2-ylmethyl)amino]ethanone (CID 8965838) is 1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[methyl(thiophen-2-ylmethyl)amino]ethanone.
What is the SMILES notation for 1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[methyl(thiophen-2-ylmethyl)amino]ethanone?
The canonical SMILES for 1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[methyl(thiophen-2-ylmethyl)amino]ethanone is CN(CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)Cc1cccs1.
What is the InChIKey of 1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[methyl(thiophen-2-ylmethyl)amino]ethanone?
The InChIKey is VQYFEWNTHFGACO-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c1-24(13-17-4-3-11-28-17)14-21(26)25-19(20-5-2-10-27-20)12-18(23-25)15-6-8-16(22)9-7-15/h2-11,19H,12-14H2,1H3/t19-/m0/s1.
What are the key properties of 1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[methyl(thiophen-2-ylmethyl)amino]ethanone?
1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[methyl(thiophen-2-ylmethyl)amino]ethanone has a molecular weight of 413.93 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[methyl(thiophen-2-ylmethyl)amino]ethanone is sourced from PubChem (CID 8965838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).