1-methyl-4-[(oxolan-2-ylmethylamino)-sulfinoamino]pyrazole

C9H16N4O3S — CID 155389004

IUPAC1-methyl-4-[(oxolan-2-ylmethylamino)-sulfinoamino]pyrazole
SMILESCn1cc(N(NCC2CCCO2)S(=O)O)cn1
InChIInChI=1S/C9H16N4O3S/c1-12-7-8(5-10-12)13(17(14)15)11-6-9-3-2-4-16-9/h5,7,9,11H,2-4,6H2,1H3,(H,14,15)
InChIKeyYITRUDUCDMBNFV-UHFFFAOYSA-N
MW260.32 g/mol
LogP0.05
Rot. Bonds5

About 1-methyl-4-[(oxolan-2-ylmethylamino)-sulfinoamino]pyrazole

1-methyl-4-[(oxolan-2-ylmethylamino)-sulfinoamino]pyrazole (PubChem CID 155389004) has the molecular formula C9H16N4O3S and a molecular weight of 260.32 g/mol. Its IUPAC name is 1-methyl-4-[(oxolan-2-ylmethylamino)-sulfinoamino]pyrazole.

Molecular Properties

Compound Name1-methyl-4-[(oxolan-2-ylmethylamino)-sulfinoamino]pyrazole
PubChem CID155389004
Molecular FormulaC9H16N4O3S
Molecular Weight260.32 g/mol
Exact Mass260.09
IUPAC Name1-methyl-4-[(oxolan-2-ylmethylamino)-sulfinoamino]pyrazole
SMILESCn1cc(N(NCC2CCCO2)S(=O)O)cn1
InChIInChI=1S/C9H16N4O3S/c1-12-7-8(5-10-12)13(17(14)15)11-6-9-3-2-4-16-9/h5,7,9,11H,2-4,6H2,1H3,(H,14,15)
InChIKeyYITRUDUCDMBNFV-UHFFFAOYSA-N
XLogP0.05
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[2-(1-methylpyrazol-4-yl)-2-sulfinohydrazinyl]piperidine
CID 155389600
N-[(1-methylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 42281898
tert-butyl N-[(1-methylpyrazol-4-yl)-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]carbamate
CID 162749581
ethyl 2-(1-methylpyrazol-4-yl)-2-(oxolan-2-ylmethylamino)acetate
CID 54890518
1-(1-methylpyrazol-4-yl)-N'-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 115291177
1-methyl-N-[2-(oxolan-2-yl)ethyl]pyrazol-4-amine
CID 79770820
2-(4-aminopyrazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 92632010
2-methyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
CID 19475536
2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138396
1-methyl-4-(oxolan-2-ylmethoxy)pyrazole
CID 116794075
1-(1-methylpyrazol-4-yl)-4-(oxolan-2-yl)butan-2-one
CID 114965269
1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 129340224

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(oxolan-2-ylmethylamino)-sulfinoamino]pyrazole?
The IUPAC name of 1-methyl-4-[(oxolan-2-ylmethylamino)-sulfinoamino]pyrazole (CID 155389004) is 1-methyl-4-[(oxolan-2-ylmethylamino)-sulfinoamino]pyrazole.
What is the SMILES notation for 1-methyl-4-[(oxolan-2-ylmethylamino)-sulfinoamino]pyrazole?
The canonical SMILES for 1-methyl-4-[(oxolan-2-ylmethylamino)-sulfinoamino]pyrazole is Cn1cc(N(NCC2CCCO2)S(=O)O)cn1.
What is the InChIKey of 1-methyl-4-[(oxolan-2-ylmethylamino)-sulfinoamino]pyrazole?
The InChIKey is YITRUDUCDMBNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O3S/c1-12-7-8(5-10-12)13(17(14)15)11-6-9-3-2-4-16-9/h5,7,9,11H,2-4,6H2,1H3,(H,14,15).
What are the key properties of 1-methyl-4-[(oxolan-2-ylmethylamino)-sulfinoamino]pyrazole?
1-methyl-4-[(oxolan-2-ylmethylamino)-sulfinoamino]pyrazole has a molecular weight of 260.32 g/mol, XLogP of 0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(oxolan-2-ylmethylamino)-sulfinoamino]pyrazole is sourced from PubChem (CID 155389004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).