N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide

C15H25BrN4O3S — CID 17022786

IUPACN-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCc1nn(CCCNC(=O)C2CCN(S(C)(=O)=O)CC2)c(C)c1Br
InChIInChI=1S/C15H25BrN4O3S/c1-11-14(16)12(2)20(18-11)8-4-7-17-15(21)13-5-9-19(10-6-13)24(3,22)23/h13H,4-10H2,1-3H3,(H,17,21)
InChIKeyBBLIYDQFECWYEA-UHFFFAOYSA-N
MW421.36 g/mol
LogP1.44
Rot. Bonds6

About N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide

N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 17022786) has the molecular formula C15H25BrN4O3S and a molecular weight of 421.36 g/mol. Its IUPAC name is N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID17022786
Molecular FormulaC15H25BrN4O3S
Molecular Weight421.36 g/mol
Exact Mass420.08
IUPAC NameN-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCc1nn(CCCNC(=O)C2CCN(S(C)(=O)=O)CC2)c(C)c1Br
InChIInChI=1S/C15H25BrN4O3S/c1-11-14(16)12(2)20(18-11)8-4-7-17-15(21)13-5-9-19(10-6-13)24(3,22)23/h13H,4-10H2,1-3H3,(H,17,21)
InChIKeyBBLIYDQFECWYEA-UHFFFAOYSA-N
XLogP1.44
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide
CID 3236901
N-[3-(4-bromo-3-methyl-1H-pyrazol-1-yl)propyl]-1-(methylsulfonyl)piperidine-4-carboxamide
CID 17022877
1-(methylsulfonyl)-N-{3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}piperidine-4-carboxamide
CID 17022949
N-[[1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperidin-3-yl]methyl]methanesulfonamide
CID 45817000
N-[1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]piperidin-3-yl]methanesulfonamide
CID 45885370
N-[[1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]piperidin-3-yl]methyl]methanesulfonamide
CID 45885391
N-(1-ethylsulfonylpiperidin-4-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 47021107
N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl)-1-(methylsulfonyl)piperidine-4-carboxamide
CID 49738354
N-(1-(1-(L-alanyl)piperidin-4-yl)ethyl)-2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)propanamide
CID 132219809
N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 19326173
1-sulfamoyl-N-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperidine-4-carboxamide
CID 146091254
1-methylsulfonyl-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperidine-2-carboxamide
CID 72136831

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide (CID 17022786) is N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide is Cc1nn(CCCNC(=O)C2CCN(S(C)(=O)=O)CC2)c(C)c1Br.
What is the InChIKey of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is BBLIYDQFECWYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN4O3S/c1-11-14(16)12(2)20(18-11)8-4-7-17-15(21)13-5-9-19(10-6-13)24(3,22)23/h13H,4-10H2,1-3H3,(H,17,21).
What are the key properties of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide?
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 421.36 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 17022786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).