(1,1-dioxothiolan-3-yl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanamine

C12H21N3O3S — CID 114659408

IUPAC(1,1-dioxothiolan-3-yl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanamine
SMILESCOc1cnn(C(C)C)c1C(N)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21N3O3S/c1-8(2)15-12(10(18-3)6-14-15)11(13)9-4-5-19(16,17)7-9/h6,8-9,11H,4-5,7,13H2,1-3H3
InChIKeyFIBXURXFKLXETA-UHFFFAOYSA-N
MW287.39 g/mol
LogP0.91
Rot. Bonds4

About (1,1-dioxothiolan-3-yl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanamine

(1,1-dioxothiolan-3-yl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanamine (PubChem CID 114659408) has the molecular formula C12H21N3O3S and a molecular weight of 287.39 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanamine.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanamine
PubChem CID114659408
Molecular FormulaC12H21N3O3S
Molecular Weight287.39 g/mol
Exact Mass287.13
IUPAC Name(1,1-dioxothiolan-3-yl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanamine
SMILESCOc1cnn(C(C)C)c1C(N)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21N3O3S/c1-8(2)15-12(10(18-3)6-14-15)11(13)9-4-5-19(16,17)7-9/h6,8-9,11H,4-5,7,13H2,1-3H3
InChIKeyFIBXURXFKLXETA-UHFFFAOYSA-N
XLogP0.91
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1,1-dioxothiolan-3-yl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]hydrazine
CID 105258954
2-cyclopropyl-2-methoxy-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanamine
CID 114661294
2-bicyclo[2.2.1]heptanyl-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanamine
CID 114660326
2-cyclopropyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)propan-1-ol
CID 115837387
1-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine
CID 114659431
(4-methoxy-1-propan-2-ylpyrazol-5-yl)-(4-methylmorpholin-2-yl)methanamine
CID 114657180
2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine
CID 105186241
(4-methoxy-1-propan-2-ylpyrazol-5-yl)-(1-methylcyclopropyl)methanamine
CID 114658533
cyclopropyl-(4-methoxy-1-methylpyrazol-5-yl)methanamine
CID 114646874
(4-methoxy-1-propan-2-ylpyrazol-5-yl)-(4-propan-2-ylmorpholin-2-yl)methanamine
CID 114657848
(4-ethylcyclohexyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanol
CID 114643994
2-cyclopropyl-2-methoxy-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-N-methylethanamine
CID 114661308

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanamine?
The IUPAC name of (1,1-dioxothiolan-3-yl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanamine (CID 114659408) is (1,1-dioxothiolan-3-yl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanamine.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanamine?
The canonical SMILES for (1,1-dioxothiolan-3-yl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanamine is COc1cnn(C(C)C)c1C(N)C1CCS(=O)(=O)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanamine?
The InChIKey is FIBXURXFKLXETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-8(2)15-12(10(18-3)6-14-15)11(13)9-4-5-19(16,17)7-9/h6,8-9,11H,4-5,7,13H2,1-3H3.
What are the key properties of (1,1-dioxothiolan-3-yl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanamine?
(1,1-dioxothiolan-3-yl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanamine has a molecular weight of 287.39 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanamine is sourced from PubChem (CID 114659408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).