N-methyl-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]sulfamoyl fluoride

C8H10FN3O2S — CID 146094317

IUPACN-methyl-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]sulfamoyl fluoride
SMILESC#CCn1cc(CN(C)S(=O)(=O)F)cn1
InChIInChI=1S/C8H10FN3O2S/c1-3-4-12-7-8(5-10-12)6-11(2)15(9,13)14/h1,5,7H,4,6H2,2H3
InChIKeyVLKMTCRJBUNAJN-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.16
Rot. Bonds4

About N-methyl-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]sulfamoyl fluoride

N-methyl-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]sulfamoyl fluoride (PubChem CID 146094317) has the molecular formula C8H10FN3O2S and a molecular weight of 231.25 g/mol. Its IUPAC name is N-methyl-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]sulfamoyl fluoride.

Molecular Properties

Compound NameN-methyl-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]sulfamoyl fluoride
PubChem CID146094317
Molecular FormulaC8H10FN3O2S
Molecular Weight231.25 g/mol
Exact Mass231.05
IUPAC NameN-methyl-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]sulfamoyl fluoride
SMILESC#CCn1cc(CN(C)S(=O)(=O)F)cn1
InChIInChI=1S/C8H10FN3O2S/c1-3-4-12-7-8(5-10-12)6-11(2)15(9,13)14/h1,5,7H,4,6H2,2H3
InChIKeyVLKMTCRJBUNAJN-UHFFFAOYSA-N
XLogP0.16
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]sulfamoyl fluoride?
The IUPAC name of N-methyl-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]sulfamoyl fluoride (CID 146094317) is N-methyl-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]sulfamoyl fluoride.
What is the SMILES notation for N-methyl-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]sulfamoyl fluoride?
The canonical SMILES for N-methyl-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]sulfamoyl fluoride is C#CCn1cc(CN(C)S(=O)(=O)F)cn1.
What is the InChIKey of N-methyl-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]sulfamoyl fluoride?
The InChIKey is VLKMTCRJBUNAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FN3O2S/c1-3-4-12-7-8(5-10-12)6-11(2)15(9,13)14/h1,5,7H,4,6H2,2H3.
What are the key properties of N-methyl-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]sulfamoyl fluoride?
N-methyl-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]sulfamoyl fluoride has a molecular weight of 231.25 g/mol, XLogP of 0.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]sulfamoyl fluoride is sourced from PubChem (CID 146094317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).