2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C19H26N4O3S — CID 9106334

IUPAC2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)CC(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N4O3S/c1-14-18(15(2)23(21-14)17-7-5-4-6-8-17)11-22(3)12-19(24)20-16-9-10-27(25,26)13-16/h4-8,16H,9-13H2,1-3H3,(H,20,24)/t16-/m1/s1
InChIKeyWSDRJDIYDKUHDS-MRXNPFEDSA-N
MW390.51 g/mol
LogP1.22
Rot. Bonds6

About 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 9106334) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID9106334
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Name2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)CC(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N4O3S/c1-14-18(15(2)23(21-14)17-7-5-4-6-8-17)11-22(3)12-19(24)20-16-9-10-27(25,26)13-16/h4-8,16H,9-13H2,1-3H3,(H,20,24)/t16-/m1/s1
InChIKeyWSDRJDIYDKUHDS-MRXNPFEDSA-N
XLogP1.22
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4041984
N-(1-adamantyl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide
CID 9436690
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-(ethylcarbamoyl)acetamide
CID 9436864
N-(1,1-dioxothiolan-3-yl)-2-[ethyl-[(1-phenyltetrazol-5-yl)methyl]amino]acetamide
CID 47010898
2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41083283
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
N-(4-acetylphenyl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide
CID 9436790
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[2-(2-methylphenoxy)ethyl]amino]acetamide
CID 27123734
N-(2-acetylphenyl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide
CID 9436860
N-(1,1-dioxothiolan-3-yl)-2-[methyl-[3-(2-methylphenoxy)propyl]amino]acetamide
CID 60507065
N-(1,1-dioxothiolan-3-yl)-2-[methyl-[(2-phenyl-1,3-thiazol-5-yl)methyl]amino]acetamide
CID 60508810
N-(2-benzylphenyl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide
CID 17413370

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 9106334) is 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is Cc1nn(-c2ccccc2)c(C)c1CN(C)CC(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is WSDRJDIYDKUHDS-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-14-18(15(2)23(21-14)17-7-5-4-6-8-17)11-22(3)12-19(24)20-16-9-10-27(25,26)13-16/h4-8,16H,9-13H2,1-3H3,(H,20,24)/t16-/m1/s1.
What are the key properties of 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 390.51 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 9106334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).