1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine

C14H25N3O3S — CID 94824738

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine
SMILESCOc1c(CNC[C@H]2CCS(=O)(=O)C2)c(C(C)C)nn1C
InChIInChI=1S/C14H25N3O3S/c1-10(2)13-12(14(20-4)17(3)16-13)8-15-7-11-5-6-21(18,19)9-11/h10-11,15H,5-9H2,1-4H3/t11-/m1/s1
InChIKeyJFIGGNATUHKAFA-LLVKDONJSA-N
MW315.44 g/mol
LogP1.08
Rot. Bonds6

About 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine

1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine (PubChem CID 94824738) has the molecular formula C14H25N3O3S and a molecular weight of 315.44 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine
PubChem CID94824738
Molecular FormulaC14H25N3O3S
Molecular Weight315.44 g/mol
Exact Mass315.16
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine
SMILESCOc1c(CNC[C@H]2CCS(=O)(=O)C2)c(C(C)C)nn1C
InChIInChI=1S/C14H25N3O3S/c1-10(2)13-12(14(20-4)17(3)16-13)8-15-7-11-5-6-21(18,19)9-11/h10-11,15H,5-9H2,1-4H3/t11-/m1/s1
InChIKeyJFIGGNATUHKAFA-LLVKDONJSA-N
XLogP1.08
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
(2R)-N-cyclopentyl-2-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propanamide
CID 95138761
1-(1,1-dioxothiolan-3-yl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 78920808
N-[(1,1-dioxothiolan-3-yl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 55101098
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine
CID 93420640
N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
CID 47271585
N-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine
CID 94193639
1-(1,1-dioxothiolan-3-yl)-N-[(6-methoxy-3-pyridinyl)methyl]methanamine
CID 114936682
(1S)-1-(3-fluorophenyl)-2-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]ethanol
CID 95149147
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine
CID 51104731
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 47158153
1-[(1,1-dioxothiolan-3-yl)methylamino]-3-methoxypropan-2-ol
CID 63928167

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine (CID 94824738) is 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine is COc1c(CNC[C@H]2CCS(=O)(=O)C2)c(C(C)C)nn1C.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine?
The InChIKey is JFIGGNATUHKAFA-LLVKDONJSA-N. The full InChI is InChI=1S/C14H25N3O3S/c1-10(2)13-12(14(20-4)17(3)16-13)8-15-7-11-5-6-21(18,19)9-11/h10-11,15H,5-9H2,1-4H3/t11-/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine?
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine has a molecular weight of 315.44 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 94824738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).