N-[(2,6-dichlorophenyl)methyl]-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine

C18H23Cl2N3O2S — CID 8994602

IUPACN-[(2,6-dichlorophenyl)methyl]-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C18H23Cl2N3O2S/c1-12-15(9-22(3)10-16-17(19)5-4-6-18(16)20)13(2)23(21-12)14-7-8-26(24,25)11-14/h4-6,14H,7-11H2,1-3H3/t14-/m1/s1
InChIKeyREZNETCRDWCNBM-CQSZACIVSA-N
MW416.37 g/mol
LogP3.80
Rot. Bonds5

About N-[(2,6-dichlorophenyl)methyl]-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine

N-[(2,6-dichlorophenyl)methyl]-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine (PubChem CID 8994602) has the molecular formula C18H23Cl2N3O2S and a molecular weight of 416.37 g/mol. Its IUPAC name is N-[(2,6-dichlorophenyl)methyl]-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine.

Molecular Properties

Compound NameN-[(2,6-dichlorophenyl)methyl]-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
PubChem CID8994602
Molecular FormulaC18H23Cl2N3O2S
Molecular Weight416.37 g/mol
Exact Mass415.09
IUPAC NameN-[(2,6-dichlorophenyl)methyl]-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C18H23Cl2N3O2S/c1-12-15(9-22(3)10-16-17(19)5-4-6-18(16)20)13(2)23(21-12)14-7-8-26(24,25)11-14/h4-6,14H,7-11H2,1-3H3/t14-/m1/s1
InChIKeyREZNETCRDWCNBM-CQSZACIVSA-N
XLogP3.80
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.37
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N,6-dimethylpyridine-2-carboxamide
CID 43074837
2-(4-chlorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylacetamide
CID 9194549
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
1-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-3-methylimidazole-2-thione
CID 9319606
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3,3-diphenylpropanamide
CID 17488246
1-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-3-(3-methylphenyl)urea
CID 24528970
N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-fluoro-N-methylbenzamide
CID 7671617

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dichlorophenyl)methyl]-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine?
The IUPAC name of N-[(2,6-dichlorophenyl)methyl]-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine (CID 8994602) is N-[(2,6-dichlorophenyl)methyl]-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine.
What is the SMILES notation for N-[(2,6-dichlorophenyl)methyl]-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine?
The canonical SMILES for N-[(2,6-dichlorophenyl)methyl]-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine is Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)Cc1c(Cl)cccc1Cl.
What is the InChIKey of N-[(2,6-dichlorophenyl)methyl]-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine?
The InChIKey is REZNETCRDWCNBM-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23Cl2N3O2S/c1-12-15(9-22(3)10-16-17(19)5-4-6-18(16)20)13(2)23(21-12)14-7-8-26(24,25)11-14/h4-6,14H,7-11H2,1-3H3/t14-/m1/s1.
What are the key properties of N-[(2,6-dichlorophenyl)methyl]-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine?
N-[(2,6-dichlorophenyl)methyl]-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine has a molecular weight of 416.37 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dichlorophenyl)methyl]-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine is sourced from PubChem (CID 8994602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).