2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

C23H25ClN4O3S — CID 41083283

IUPAC2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClN4O3S/c1-27(15-22(29)25-20-11-12-32(30,31)16-20)13-18-14-28(21-5-3-2-4-6-21)26-23(18)17-7-9-19(24)10-8-17/h2-10,14,20H,11-13,15-16H2,1H3,(H,25,29)/t20-/m0/s1
InChIKeyUCWABXDWDVCLKR-FQEVSTJZSA-N
MW473.00 g/mol
LogP2.93
Rot. Bonds7

About 2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 41083283) has the molecular formula C23H25ClN4O3S and a molecular weight of 473.00 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID41083283
Molecular FormulaC23H25ClN4O3S
Molecular Weight473.00 g/mol
Exact Mass472.13
IUPAC Name2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClN4O3S/c1-27(15-22(29)25-20-11-12-32(30,31)16-20)13-18-14-28(21-5-3-2-4-6-21)26-23(18)17-7-9-19(24)10-8-17/h2-10,14,20H,11-13,15-16H2,1H3,(H,25,29)/t20-/m0/s1
InChIKeyUCWABXDWDVCLKR-FQEVSTJZSA-N
XLogP2.93
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.00
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide
CID 39996038
2-[(2,4-dichlorophenyl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 9196797
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 9106334
1-[2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]acetyl]pyrrolidin-2-one
CID 9452071
2-[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]-N-propylacetamide
CID 8915077
N-[(2R)-butan-2-yl]-2-[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]acetamide
CID 8915030
N-[2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-2-oxoethyl]benzamide
CID 24547321
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,3-dimethylbut-2-enamide
CID 39736625
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide
CID 42893938
N-(1,1-dioxothiolan-3-yl)-2-[methyl-[(2-phenyl-1,3-thiazol-5-yl)methyl]amino]acetamide
CID 60508810
2-[2-(4-chlorophenoxy)ethyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 51171626
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[[4-(3-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]amino]acetamide
CID 51960869

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 41083283) is 2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is CN(CC(=O)N[C@H]1CCS(=O)(=O)C1)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is UCWABXDWDVCLKR-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25ClN4O3S/c1-27(15-22(29)25-20-11-12-32(30,31)16-20)13-18-14-28(21-5-3-2-4-6-21)26-23(18)17-7-9-19(24)10-8-17/h2-10,14,20H,11-13,15-16H2,1H3,(H,25,29)/t20-/m0/s1.
What are the key properties of 2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 473.00 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 41083283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).