N-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine

C17H22ClN3O2S — CID 94193639

IUPACN-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine
SMILESCc1nn(-c2ccc(Cl)cc2)c(C)c1CNC[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H22ClN3O2S/c1-12-17(10-19-9-14-7-8-24(22,23)11-14)13(2)21(20-12)16-5-3-15(18)4-6-16/h3-6,14,19H,7-11H2,1-2H3/t14-/m1/s1
InChIKeyXXJFJXVKNBGXMX-CQSZACIVSA-N
MW367.90 g/mol
LogP2.67
Rot. Bonds5

About N-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine

N-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine (PubChem CID 94193639) has the molecular formula C17H22ClN3O2S and a molecular weight of 367.90 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine.

Molecular Properties

Compound NameN-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine
PubChem CID94193639
Molecular FormulaC17H22ClN3O2S
Molecular Weight367.90 g/mol
Exact Mass367.11
IUPAC NameN-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine
SMILESCc1nn(-c2ccc(Cl)cc2)c(C)c1CNC[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H22ClN3O2S/c1-12-17(10-19-9-14-7-8-24(22,23)11-14)13(2)21(20-12)16-5-3-15(18)4-6-16/h3-6,14,19H,7-11H2,1-2H3/t14-/m1/s1
InChIKeyXXJFJXVKNBGXMX-CQSZACIVSA-N
XLogP2.67
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.90
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 47271761
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine
CID 93420640
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 55405394
1-N-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 154741292
1-(1,1-dioxothiolan-3-yl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 78920808
4-chloro-2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol
CID 54915093
1-(4-chlorophenyl)-4-ethyl-3,5-dimethylpyrazole
CID 50888250
N-[4-[2-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]ethyl]phenyl]acetamide
CID 119114954
2-(1,1-dioxothiolan-3-yl)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-5-methylpyrazol-3-amine
CID 71879768
1-(1,1-dioxothiolan-3-yl)-N-[(4-imidazol-1-ylphenyl)methyl]methanamine
CID 60733553
3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 16796125
N-[[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]ethanamine
CID 84760417

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine?
The IUPAC name of N-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine (CID 94193639) is N-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine.
What is the SMILES notation for N-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine?
The canonical SMILES for N-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine is Cc1nn(-c2ccc(Cl)cc2)c(C)c1CNC[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine?
The InChIKey is XXJFJXVKNBGXMX-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22ClN3O2S/c1-12-17(10-19-9-14-7-8-24(22,23)11-14)13(2)21(20-12)16-5-3-15(18)4-6-16/h3-6,14,19H,7-11H2,1-2H3/t14-/m1/s1.
What are the key properties of N-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine?
N-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine has a molecular weight of 367.90 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine is sourced from PubChem (CID 94193639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).