N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide

C13H21BrN4O3S — CID 17022779

IUPACN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCCn1ncc(Br)c1CNC(=O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H21BrN4O3S/c1-3-18-12(11(14)8-16-18)9-15-13(19)10-4-6-17(7-5-10)22(2,20)21/h8,10H,3-7,9H2,1-2H3,(H,15,19)
InChIKeyYDWKKZRZDDYSFC-UHFFFAOYSA-N
MW393.31 g/mol
LogP0.95
Rot. Bonds5

About N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide

N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 17022779) has the molecular formula C13H21BrN4O3S and a molecular weight of 393.31 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID17022779
Molecular FormulaC13H21BrN4O3S
Molecular Weight393.31 g/mol
Exact Mass392.05
IUPAC NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCCn1ncc(Br)c1CNC(=O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H21BrN4O3S/c1-3-18-12(11(14)8-16-18)9-15-13(19)10-4-6-17(7-5-10)22(2,20)21/h8,10H,3-7,9H2,1-2H3,(H,15,19)
InChIKeyYDWKKZRZDDYSFC-UHFFFAOYSA-N
XLogP0.95
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(4-bromo-3-methyl-1H-pyrazol-1-yl)propyl]-1-(methylsulfonyl)piperidine-4-carboxamide
CID 17022877
N-[3-(4-chloro-3-methyl-1H-pyrazol-1-yl)propyl]-1-(methylsulfonyl)-4-piperidinecarboxamide
CID 19584299
N-[3-(5-methylpyrazolyl)propyl][1-(methylsulfonyl)(4-piperidyl)]carboxamide
CID 19584324
1-(methylsulfonyl)-N-(2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)ethyl)piperidine-4-carboxamide
CID 71808038
(3R)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 100702065
(3S)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 100702073
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 119036219
N-[(4-bromo-1-ethyl-1H-pyrazol-5-yl)methyl]-1-[(1,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxamide
CID 17025125
2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-(4-methylpiperidin-1-yl)propan-2-yl]propanamide
CID 4773007
N-[3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-(methylsulfonyl)piperidine-4-carboxamide
CID 17022786
N-[(4-bromo-1-ethyl-1H-pyrazol-5-yl)methyl]-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxamide
CID 17023413
N-[(4-bromo-1-ethyl-1H-pyrazol-3-yl)methyl]-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxamide
CID 17023425

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide (CID 17022779) is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide is CCn1ncc(Br)c1CNC(=O)C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is YDWKKZRZDDYSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O3S/c1-3-18-12(11(14)8-16-18)9-15-13(19)10-4-6-17(7-5-10)22(2,20)21/h8,10H,3-7,9H2,1-2H3,(H,15,19).
What are the key properties of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide?
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 393.31 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 17022779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).