methyl 2-[[(1-bromocyclopropyl)sulfonylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate

C13H18BrN3O4S — CID 167935223

IUPACmethyl 2-[[(1-bromocyclopropyl)sulfonylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
SMILESCOC(=O)c1c(CNS(=O)(=O)C2(Br)CC2)nn2c1CCCC2
InChIInChI=1S/C13H18BrN3O4S/c1-21-12(18)11-9(16-17-7-3-2-4-10(11)17)8-15-22(19,20)13(14)5-6-13/h15H,2-8H2,1H3
InChIKeyZEHKXZHNDDNIOO-UHFFFAOYSA-N
MW392.28 g/mol
LogP1.31
Rot. Bonds5

About methyl 2-[[(1-bromocyclopropyl)sulfonylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate

methyl 2-[[(1-bromocyclopropyl)sulfonylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate (PubChem CID 167935223) has the molecular formula C13H18BrN3O4S and a molecular weight of 392.28 g/mol. Its IUPAC name is methyl 2-[[(1-bromocyclopropyl)sulfonylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(1-bromocyclopropyl)sulfonylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
PubChem CID167935223
Molecular FormulaC13H18BrN3O4S
Molecular Weight392.28 g/mol
Exact Mass391.02
IUPAC Namemethyl 2-[[(1-bromocyclopropyl)sulfonylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
SMILESCOC(=O)c1c(CNS(=O)(=O)C2(Br)CC2)nn2c1CCCC2
InChIInChI=1S/C13H18BrN3O4S/c1-21-12(18)11-9(16-17-7-3-2-4-10(11)17)8-15-22(19,20)13(14)5-6-13/h15H,2-8H2,1H3
InChIKeyZEHKXZHNDDNIOO-UHFFFAOYSA-N
XLogP1.31
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1-bromocyclopropyl)sulfonylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[[(1-bromocyclopropyl)sulfonylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate (CID 167935223) is methyl 2-[[(1-bromocyclopropyl)sulfonylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[(1-bromocyclopropyl)sulfonylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[(1-bromocyclopropyl)sulfonylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate is COC(=O)c1c(CNS(=O)(=O)C2(Br)CC2)nn2c1CCCC2.
What is the InChIKey of methyl 2-[[(1-bromocyclopropyl)sulfonylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
The InChIKey is ZEHKXZHNDDNIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O4S/c1-21-12(18)11-9(16-17-7-3-2-4-10(11)17)8-15-22(19,20)13(14)5-6-13/h15H,2-8H2,1H3.
What are the key properties of methyl 2-[[(1-bromocyclopropyl)sulfonylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
methyl 2-[[(1-bromocyclopropyl)sulfonylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate has a molecular weight of 392.28 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1-bromocyclopropyl)sulfonylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate is sourced from PubChem (CID 167935223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).