1-[(4-bromo-1H-pyrazol-5-yl)methyl]-3-methylsulfonylpiperidine

C10H16BrN3O2S — CID 138018507

IUPAC1-[(4-bromo-1H-pyrazol-5-yl)methyl]-3-methylsulfonylpiperidine
SMILESCS(=O)(=O)C1CCCN(Cc2[nH]ncc2Br)C1
InChIInChI=1S/C10H16BrN3O2S/c1-17(15,16)8-3-2-4-14(6-8)7-10-9(11)5-12-13-10/h5,8H,2-4,6-7H2,1H3,(H,12,13)
InChIKeyCMUXVOCNXZWCNX-UHFFFAOYSA-N
MW322.23 g/mol
LogP1.18
Rot. Bonds3

About 1-[(4-bromo-1H-pyrazol-5-yl)methyl]-3-methylsulfonylpiperidine

1-[(4-bromo-1H-pyrazol-5-yl)methyl]-3-methylsulfonylpiperidine (PubChem CID 138018507) has the molecular formula C10H16BrN3O2S and a molecular weight of 322.23 g/mol. Its IUPAC name is 1-[(4-bromo-1H-pyrazol-5-yl)methyl]-3-methylsulfonylpiperidine.

Molecular Properties

Compound Name1-[(4-bromo-1H-pyrazol-5-yl)methyl]-3-methylsulfonylpiperidine
PubChem CID138018507
Molecular FormulaC10H16BrN3O2S
Molecular Weight322.23 g/mol
Exact Mass321.01
IUPAC Name1-[(4-bromo-1H-pyrazol-5-yl)methyl]-3-methylsulfonylpiperidine
SMILESCS(=O)(=O)C1CCCN(Cc2[nH]ncc2Br)C1
InChIInChI=1S/C10H16BrN3O2S/c1-17(15,16)8-3-2-4-14(6-8)7-10-9(11)5-12-13-10/h5,8H,2-4,6-7H2,1H3,(H,12,13)
InChIKeyCMUXVOCNXZWCNX-UHFFFAOYSA-N
XLogP1.18
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1H-pyrazol-5-yl)methyl]-3-methylsulfonylpiperidine?
The IUPAC name of 1-[(4-bromo-1H-pyrazol-5-yl)methyl]-3-methylsulfonylpiperidine (CID 138018507) is 1-[(4-bromo-1H-pyrazol-5-yl)methyl]-3-methylsulfonylpiperidine.
What is the SMILES notation for 1-[(4-bromo-1H-pyrazol-5-yl)methyl]-3-methylsulfonylpiperidine?
The canonical SMILES for 1-[(4-bromo-1H-pyrazol-5-yl)methyl]-3-methylsulfonylpiperidine is CS(=O)(=O)C1CCCN(Cc2[nH]ncc2Br)C1.
What is the InChIKey of 1-[(4-bromo-1H-pyrazol-5-yl)methyl]-3-methylsulfonylpiperidine?
The InChIKey is CMUXVOCNXZWCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3O2S/c1-17(15,16)8-3-2-4-14(6-8)7-10-9(11)5-12-13-10/h5,8H,2-4,6-7H2,1H3,(H,12,13).
What are the key properties of 1-[(4-bromo-1H-pyrazol-5-yl)methyl]-3-methylsulfonylpiperidine?
1-[(4-bromo-1H-pyrazol-5-yl)methyl]-3-methylsulfonylpiperidine has a molecular weight of 322.23 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1H-pyrazol-5-yl)methyl]-3-methylsulfonylpiperidine is sourced from PubChem (CID 138018507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).