2-isocyanato-1-(2-methylpyrazol-3-yl)sulfonylpiperidine

C10H14N4O3S — CID 104709999

IUPAC2-isocyanato-1-(2-methylpyrazol-3-yl)sulfonylpiperidine
SMILESCn1nccc1S(=O)(=O)N1CCCCC1N=C=O
InChIInChI=1S/C10H14N4O3S/c1-13-10(5-6-12-13)18(16,17)14-7-3-2-4-9(14)11-8-15/h5-6,9H,2-4,7H2,1H3
InChIKeyHRCDAQVTJZIFMY-UHFFFAOYSA-N
MW270.31 g/mol
LogP0.26
Rot. Bonds3

About 2-isocyanato-1-(2-methylpyrazol-3-yl)sulfonylpiperidine

2-isocyanato-1-(2-methylpyrazol-3-yl)sulfonylpiperidine (PubChem CID 104709999) has the molecular formula C10H14N4O3S and a molecular weight of 270.31 g/mol. Its IUPAC name is 2-isocyanato-1-(2-methylpyrazol-3-yl)sulfonylpiperidine.

Molecular Properties

Compound Name2-isocyanato-1-(2-methylpyrazol-3-yl)sulfonylpiperidine
PubChem CID104709999
Molecular FormulaC10H14N4O3S
Molecular Weight270.31 g/mol
Exact Mass270.08
IUPAC Name2-isocyanato-1-(2-methylpyrazol-3-yl)sulfonylpiperidine
SMILESCn1nccc1S(=O)(=O)N1CCCCC1N=C=O
InChIInChI=1S/C10H14N4O3S/c1-13-10(5-6-12-13)18(16,17)14-7-3-2-4-9(14)11-8-15/h5-6,9H,2-4,7H2,1H3
InChIKeyHRCDAQVTJZIFMY-UHFFFAOYSA-N
XLogP0.26
TPSA84.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-(chloromethyl)-1-(2-methylpyrazol-3-yl)sulfonylazepane
CID 116639822
2-isocyanato-1-(4-methylphenyl)sulfonylazepane
CID 64562696
1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-isocyanatoazepane
CID 106466729
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2-isocyanatopiperidine
CID 107327702
3-[1-(2-methylpyrazol-3-yl)sulfonylpyrrolidin-2-yl]propan-1-amine
CID 113444053
2-[1-(2-methylpyrazol-3-yl)sulfonylpyrrolidin-2-yl]cyclopentan-1-one
CID 104709969
5-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methyl-1,3-thiazole
CID 103414770
2-methoxy-N-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-2-yl]methyl]ethanamine
CID 104710716
1-tert-butylsulfonyl-2-isocyanatopiperidine
CID 63687500
2-methyl-1-(2-methylpyrazol-3-yl)sulfonylpiperazine
CID 104710234
3-methyl-4-(2-methylpyrazol-3-yl)sulfonylpiperazin-2-one
CID 104710168
1-cyclopropylsulfonyl-2-isocyanatoazepane
CID 64564256

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-1-(2-methylpyrazol-3-yl)sulfonylpiperidine?
The IUPAC name of 2-isocyanato-1-(2-methylpyrazol-3-yl)sulfonylpiperidine (CID 104709999) is 2-isocyanato-1-(2-methylpyrazol-3-yl)sulfonylpiperidine.
What is the SMILES notation for 2-isocyanato-1-(2-methylpyrazol-3-yl)sulfonylpiperidine?
The canonical SMILES for 2-isocyanato-1-(2-methylpyrazol-3-yl)sulfonylpiperidine is Cn1nccc1S(=O)(=O)N1CCCCC1N=C=O.
What is the InChIKey of 2-isocyanato-1-(2-methylpyrazol-3-yl)sulfonylpiperidine?
The InChIKey is HRCDAQVTJZIFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3S/c1-13-10(5-6-12-13)18(16,17)14-7-3-2-4-9(14)11-8-15/h5-6,9H,2-4,7H2,1H3.
What are the key properties of 2-isocyanato-1-(2-methylpyrazol-3-yl)sulfonylpiperidine?
2-isocyanato-1-(2-methylpyrazol-3-yl)sulfonylpiperidine has a molecular weight of 270.31 g/mol, XLogP of 0.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-1-(2-methylpyrazol-3-yl)sulfonylpiperidine is sourced from PubChem (CID 104709999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).