3-(chloromethyl)-4-(3-methoxypyrrolidin-1-yl)sulfonyl-5-methyl-1H-pyrazole

C10H16ClN3O3S — CID 103541223

IUPAC3-(chloromethyl)-4-(3-methoxypyrrolidin-1-yl)sulfonyl-5-methyl-1H-pyrazole
SMILESCOC1CCN(S(=O)(=O)c2c(CCl)n[nH]c2C)C1
InChIInChI=1S/C10H16ClN3O3S/c1-7-10(9(5-11)13-12-7)18(15,16)14-4-3-8(6-14)17-2/h8H,3-6H2,1-2H3,(H,12,13)
InChIKeyVWDNXCLBOYPFMY-UHFFFAOYSA-N
MW293.78 g/mol
LogP0.87
Rot. Bonds4

About 3-(chloromethyl)-4-(3-methoxypyrrolidin-1-yl)sulfonyl-5-methyl-1H-pyrazole

3-(chloromethyl)-4-(3-methoxypyrrolidin-1-yl)sulfonyl-5-methyl-1H-pyrazole (PubChem CID 103541223) has the molecular formula C10H16ClN3O3S and a molecular weight of 293.78 g/mol. Its IUPAC name is 3-(chloromethyl)-4-(3-methoxypyrrolidin-1-yl)sulfonyl-5-methyl-1H-pyrazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-(3-methoxypyrrolidin-1-yl)sulfonyl-5-methyl-1H-pyrazole
PubChem CID103541223
Molecular FormulaC10H16ClN3O3S
Molecular Weight293.78 g/mol
Exact Mass293.06
IUPAC Name3-(chloromethyl)-4-(3-methoxypyrrolidin-1-yl)sulfonyl-5-methyl-1H-pyrazole
SMILESCOC1CCN(S(=O)(=O)c2c(CCl)n[nH]c2C)C1
InChIInChI=1S/C10H16ClN3O3S/c1-7-10(9(5-11)13-12-7)18(15,16)14-4-3-8(6-14)17-2/h8H,3-6H2,1-2H3,(H,12,13)
InChIKeyVWDNXCLBOYPFMY-UHFFFAOYSA-N
XLogP0.87
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(chloromethyl)-4-(3-methoxypyrrolidin-1-yl)sulfonyl-5-methyl-1H-pyrazole?
The IUPAC name of 3-(chloromethyl)-4-(3-methoxypyrrolidin-1-yl)sulfonyl-5-methyl-1H-pyrazole (CID 103541223) is 3-(chloromethyl)-4-(3-methoxypyrrolidin-1-yl)sulfonyl-5-methyl-1H-pyrazole.
What is the SMILES notation for 3-(chloromethyl)-4-(3-methoxypyrrolidin-1-yl)sulfonyl-5-methyl-1H-pyrazole?
The canonical SMILES for 3-(chloromethyl)-4-(3-methoxypyrrolidin-1-yl)sulfonyl-5-methyl-1H-pyrazole is COC1CCN(S(=O)(=O)c2c(CCl)n[nH]c2C)C1.
What is the InChIKey of 3-(chloromethyl)-4-(3-methoxypyrrolidin-1-yl)sulfonyl-5-methyl-1H-pyrazole?
The InChIKey is VWDNXCLBOYPFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O3S/c1-7-10(9(5-11)13-12-7)18(15,16)14-4-3-8(6-14)17-2/h8H,3-6H2,1-2H3,(H,12,13).
What are the key properties of 3-(chloromethyl)-4-(3-methoxypyrrolidin-1-yl)sulfonyl-5-methyl-1H-pyrazole?
3-(chloromethyl)-4-(3-methoxypyrrolidin-1-yl)sulfonyl-5-methyl-1H-pyrazole has a molecular weight of 293.78 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-(3-methoxypyrrolidin-1-yl)sulfonyl-5-methyl-1H-pyrazole is sourced from PubChem (CID 103541223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).