1-(1,1-dioxothiolan-3-yl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine

C10H17N3O2S — CID 78920808

IUPAC1-(1,1-dioxothiolan-3-yl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine
SMILESCn1ccc(CNCC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C10H17N3O2S/c1-13-4-2-10(12-13)7-11-6-9-3-5-16(14,15)8-9/h2,4,9,11H,3,5-8H2,1H3
InChIKeyULWHUDVKXUGVES-UHFFFAOYSA-N
MW243.33 g/mol
LogP-0.06
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine

1-(1,1-dioxothiolan-3-yl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine (PubChem CID 78920808) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine
PubChem CID78920808
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine
SMILESCn1ccc(CNCC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C10H17N3O2S/c1-13-4-2-10(12-13)7-11-6-9-3-5-16(14,15)8-9/h2,4,9,11H,3,5-8H2,1H3
InChIKeyULWHUDVKXUGVES-UHFFFAOYSA-N
XLogP-0.06
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methylcyclohexyl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 78921607
N-[(1-methylpyrazol-3-yl)methyl]-1-(oxan-3-yl)methanamine
CID 78921663
1-(1,1-dioxothiolan-3-yl)-N-[(4-imidazol-1-ylphenyl)methyl]methanamine
CID 60733553
1-(1,1-dioxothiolan-3-yl)-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]methanamine
CID 61058402
N-[(1,1-dioxothiolan-3-yl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 55101098
N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 47271761
(1,1-dioxothiolan-3-yl)-(1-methylpyrazol-3-yl)methanone
CID 103130501
N-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine
CID 94193639
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine
CID 94824738
1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]methanamine
CID 60733465
4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzene-1,2-diol
CID 60732747
1-(1,1-dioxothiolan-3-yl)-N-[(6-methoxy-3-pyridinyl)methyl]methanamine
CID 114936682

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine (CID 78920808) is 1-(1,1-dioxothiolan-3-yl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine is Cn1ccc(CNCC2CCS(=O)(=O)C2)n1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine?
The InChIKey is ULWHUDVKXUGVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-13-4-2-10(12-13)7-11-6-9-3-5-16(14,15)8-9/h2,4,9,11H,3,5-8H2,1H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine?
1-(1,1-dioxothiolan-3-yl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine has a molecular weight of 243.33 g/mol, XLogP of -0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine is sourced from PubChem (CID 78920808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).