1-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine

C13H23N3O3S — CID 114659431

IUPAC1-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine
SMILESCCCn1ncc(OC)c1C(NC)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H23N3O3S/c1-4-6-16-13(11(19-3)8-15-16)12(14-2)10-5-7-20(17,18)9-10/h8,10,12,14H,4-7,9H2,1-3H3
InChIKeyXMDHEZFYTHWHBD-UHFFFAOYSA-N
MW301.41 g/mol
LogP1.00
Rot. Bonds6

About 1-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine

1-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine (PubChem CID 114659431) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine
PubChem CID114659431
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Name1-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine
SMILESCCCn1ncc(OC)c1C(NC)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H23N3O3S/c1-4-6-16-13(11(19-3)8-15-16)12(14-2)10-5-7-20(17,18)9-10/h8,10,12,14H,4-7,9H2,1-3H3
InChIKeyXMDHEZFYTHWHBD-UHFFFAOYSA-N
XLogP1.00
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclopropyl-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine
CID 114647967
1-(4,4-dimethylcyclohexyl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine
CID 114655317
[(1,1-dioxothiolan-3-yl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]hydrazine
CID 105258954
2-[4-bromo-5-[(1,1-dioxothiolan-3-yl)-(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 114659429
1-(1-ethyl-4-methoxypyrazol-5-yl)-N-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanamine
CID 114660208
1-(2-bicyclo[2.2.1]heptanyl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine
CID 114660349
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine
CID 114653289
1-(4-methoxy-1-propylpyrazol-5-yl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine
CID 114659538
(1,1-dioxothiolan-3-yl)-(4-methoxy-1-propylpyrazol-5-yl)methanone
CID 114641974
N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 114659442
1-(4-methoxy-1-propylpyrazol-5-yl)-N-methyl-1-(4-methylthiomorpholin-3-yl)methanamine
CID 106444711
[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,1-dioxothiolan-3-yl)methyl]hydrazine
CID 105258995

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine (CID 114659431) is 1-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine is CCCn1ncc(OC)c1C(NC)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine?
The InChIKey is XMDHEZFYTHWHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-4-6-16-13(11(19-3)8-15-16)12(14-2)10-5-7-20(17,18)9-10/h8,10,12,14H,4-7,9H2,1-3H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine?
1-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine has a molecular weight of 301.41 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine is sourced from PubChem (CID 114659431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).