4-[3-(chloromethyl)pyrrolidin-1-yl]sulfonyl-5-methyl-1H-pyrazole

C9H14ClN3O2S — CID 63400848

IUPAC4-[3-(chloromethyl)pyrrolidin-1-yl]sulfonyl-5-methyl-1H-pyrazole
SMILESCc1[nH]ncc1S(=O)(=O)N1CCC(CCl)C1
InChIInChI=1S/C9H14ClN3O2S/c1-7-9(5-11-12-7)16(14,15)13-3-2-8(4-10)6-13/h5,8H,2-4,6H2,1H3,(H,11,12)
InChIKeyVFMNSNZZXLWURP-UHFFFAOYSA-N
MW263.75 g/mol
LogP0.97
Rot. Bonds3

About 4-[3-(chloromethyl)pyrrolidin-1-yl]sulfonyl-5-methyl-1H-pyrazole

4-[3-(chloromethyl)pyrrolidin-1-yl]sulfonyl-5-methyl-1H-pyrazole (PubChem CID 63400848) has the molecular formula C9H14ClN3O2S and a molecular weight of 263.75 g/mol. Its IUPAC name is 4-[3-(chloromethyl)pyrrolidin-1-yl]sulfonyl-5-methyl-1H-pyrazole.

Molecular Properties

Compound Name4-[3-(chloromethyl)pyrrolidin-1-yl]sulfonyl-5-methyl-1H-pyrazole
PubChem CID63400848
Molecular FormulaC9H14ClN3O2S
Molecular Weight263.75 g/mol
Exact Mass263.05
IUPAC Name4-[3-(chloromethyl)pyrrolidin-1-yl]sulfonyl-5-methyl-1H-pyrazole
SMILESCc1[nH]ncc1S(=O)(=O)N1CCC(CCl)C1
InChIInChI=1S/C9H14ClN3O2S/c1-7-9(5-11-12-7)16(14,15)13-3-2-8(4-10)6-13/h5,8H,2-4,6H2,1H3,(H,11,12)
InChIKeyVFMNSNZZXLWURP-UHFFFAOYSA-N
XLogP0.97
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.75
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[3-(chloromethyl)pyrrolidin-1-yl]sulfonyl-5-methyl-1H-pyrazole?
The IUPAC name of 4-[3-(chloromethyl)pyrrolidin-1-yl]sulfonyl-5-methyl-1H-pyrazole (CID 63400848) is 4-[3-(chloromethyl)pyrrolidin-1-yl]sulfonyl-5-methyl-1H-pyrazole.
What is the SMILES notation for 4-[3-(chloromethyl)pyrrolidin-1-yl]sulfonyl-5-methyl-1H-pyrazole?
The canonical SMILES for 4-[3-(chloromethyl)pyrrolidin-1-yl]sulfonyl-5-methyl-1H-pyrazole is Cc1[nH]ncc1S(=O)(=O)N1CCC(CCl)C1.
What is the InChIKey of 4-[3-(chloromethyl)pyrrolidin-1-yl]sulfonyl-5-methyl-1H-pyrazole?
The InChIKey is VFMNSNZZXLWURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O2S/c1-7-9(5-11-12-7)16(14,15)13-3-2-8(4-10)6-13/h5,8H,2-4,6H2,1H3,(H,11,12).
What are the key properties of 4-[3-(chloromethyl)pyrrolidin-1-yl]sulfonyl-5-methyl-1H-pyrazole?
4-[3-(chloromethyl)pyrrolidin-1-yl]sulfonyl-5-methyl-1H-pyrazole has a molecular weight of 263.75 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(chloromethyl)pyrrolidin-1-yl]sulfonyl-5-methyl-1H-pyrazole is sourced from PubChem (CID 63400848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).