N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(4-methylphenoxy)ethanamine

C20H29N3O3S — CID 8995033

IUPACN-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(4-methylphenoxy)ethanamine
SMILESCc1ccc(OCCN(C)Cc2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)cc1
InChIInChI=1S/C20H29N3O3S/c1-15-5-7-19(8-6-15)26-11-10-22(4)13-20-16(2)21-23(17(20)3)18-9-12-27(24,25)14-18/h5-8,18H,9-14H2,1-4H3/t18-/m1/s1
InChIKeyYGMPWMWSOGDVDP-GOSISDBHSA-N
MW391.54 g/mol
LogP2.68
Rot. Bonds7

About N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(4-methylphenoxy)ethanamine

N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(4-methylphenoxy)ethanamine (PubChem CID 8995033) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(4-methylphenoxy)ethanamine.

Molecular Properties

Compound NameN-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(4-methylphenoxy)ethanamine
PubChem CID8995033
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC NameN-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(4-methylphenoxy)ethanamine
SMILESCc1ccc(OCCN(C)Cc2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)cc1
InChIInChI=1S/C20H29N3O3S/c1-15-5-7-19(8-6-15)26-11-10-22(4)13-20-16(2)21-23(17(20)3)18-9-12-27(24,25)14-18/h5-8,18H,9-14H2,1-4H3/t18-/m1/s1
InChIKeyYGMPWMWSOGDVDP-GOSISDBHSA-N
XLogP2.68
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2,6-dichlorophenyl)methyl]-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 8994602
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(2-methoxyphenyl)-N-methylmethanamine
CID 8995163
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-1-(4-methylsulfanylphenyl)methanamine
CID 8995207
[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[3-(4-methoxyphenoxy)propyl]-methylazanium
CID 8995340
2-[[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-4-methylphthalazin-1-one
CID 17479041
4-(difluoromethoxy)-N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide
CID 31544872
1-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-3-methylimidazole-2-thione
CID 9319606
2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 8994662
(1S)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(4-fluorophenyl)-N-methylethanamine
CID 8995223
2-[[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 24505401
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N,6-dimethylpyridine-2-carboxamide
CID 43074837
3-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-1,3-diazinane-2,4-dione
CID 9319701

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(4-methylphenoxy)ethanamine?
The IUPAC name of N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(4-methylphenoxy)ethanamine (CID 8995033) is N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(4-methylphenoxy)ethanamine.
What is the SMILES notation for N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(4-methylphenoxy)ethanamine?
The canonical SMILES for N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(4-methylphenoxy)ethanamine is Cc1ccc(OCCN(C)Cc2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)cc1.
What is the InChIKey of N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(4-methylphenoxy)ethanamine?
The InChIKey is YGMPWMWSOGDVDP-GOSISDBHSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-15-5-7-19(8-6-15)26-11-10-22(4)13-20-16(2)21-23(17(20)3)18-9-12-27(24,25)14-18/h5-8,18H,9-14H2,1-4H3/t18-/m1/s1.
What are the key properties of N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(4-methylphenoxy)ethanamine?
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(4-methylphenoxy)ethanamine has a molecular weight of 391.54 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(4-methylphenoxy)ethanamine is sourced from PubChem (CID 8995033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).