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

C19H27N3O3S — CID 8995163

IUPACN-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(2-methoxyphenyl)-N-methylmethanamine
SMILESCOc1ccccc1CN(C)Cc1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C19H27N3O3S/c1-14-18(12-21(3)11-16-7-5-6-8-19(16)25-4)15(2)22(20-14)17-9-10-26(23,24)13-17/h5-8,17H,9-13H2,1-4H3/t17-/m1/s1
InChIKeyRFCMKPTVDOHTJA-QGZVFWFLSA-N
MW377.51 g/mol
LogP2.50
Rot. Bonds6

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

N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(2-methoxyphenyl)-N-methylmethanamine (PubChem CID 8995163) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(2-methoxyphenyl)-N-methylmethanamine.

Molecular Properties

Compound NameN-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(2-methoxyphenyl)-N-methylmethanamine
PubChem CID8995163
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC NameN-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(2-methoxyphenyl)-N-methylmethanamine
SMILESCOc1ccccc1CN(C)Cc1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C19H27N3O3S/c1-14-18(12-21(3)11-16-7-5-6-8-19(16)25-4)15(2)22(20-14)17-9-10-26(23,24)13-17/h5-8,17H,9-13H2,1-4H3/t17-/m1/s1
InChIKeyRFCMKPTVDOHTJA-QGZVFWFLSA-N
XLogP2.50
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(2-methoxyphenyl)-N-methylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-N-methyl-1-(4-methylsulfanylphenyl)methanamine
CID 8995207
[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[2-(2-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8994801
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(4-methylphenoxy)ethanamine
CID 8995033
2-[[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-4-methylphthalazin-1-one
CID 17479041
(2,5-dimethoxyphenyl)methyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
CID 8995421
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(2-phenylphenoxy)acetamide
CID 41013494
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3,3-diphenylpropanamide
CID 17488246
N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-fluoro-N-methylbenzamide
CID 7671617
2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 8994662
1-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 31489726
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 31489723

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(2-methoxyphenyl)-N-methylmethanamine?
The IUPAC name of N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(2-methoxyphenyl)-N-methylmethanamine (CID 8995163) is N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(2-methoxyphenyl)-N-methylmethanamine.
What is the SMILES notation for N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(2-methoxyphenyl)-N-methylmethanamine?
The canonical SMILES for N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(2-methoxyphenyl)-N-methylmethanamine is COc1ccccc1CN(C)Cc1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1C.
What is the InChIKey of N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(2-methoxyphenyl)-N-methylmethanamine?
The InChIKey is RFCMKPTVDOHTJA-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-14-18(12-21(3)11-16-7-5-6-8-19(16)25-4)15(2)22(20-14)17-9-10-26(23,24)13-17/h5-8,17H,9-13H2,1-4H3/t17-/m1/s1.
What are the key properties of N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(2-methoxyphenyl)-N-methylmethanamine?
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(2-methoxyphenyl)-N-methylmethanamine has a molecular weight of 377.51 g/mol, XLogP of 2.50, 6 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]-1-(2-methoxyphenyl)-N-methylmethanamine is sourced from PubChem (CID 8995163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).