N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide

C14H23BrN4O3S — CID 17022877

IUPACN-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCc1nn(CCCNC(=O)C2CCN(S(C)(=O)=O)CC2)cc1Br
InChIInChI=1S/C14H23BrN4O3S/c1-11-13(15)10-18(17-11)7-3-6-16-14(20)12-4-8-19(9-5-12)23(2,21)22/h10,12H,3-9H2,1-2H3,(H,16,20)
InChIKeyQHTKJVCZQQUOTJ-UHFFFAOYSA-N
MW407.33 g/mol
LogP1.13
Rot. Bonds6

About N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide

N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 17022877) has the molecular formula C14H23BrN4O3S and a molecular weight of 407.33 g/mol. Its IUPAC name is N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID17022877
Molecular FormulaC14H23BrN4O3S
Molecular Weight407.33 g/mol
Exact Mass406.07
IUPAC NameN-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCc1nn(CCCNC(=O)C2CCN(S(C)(=O)=O)CC2)cc1Br
InChIInChI=1S/C14H23BrN4O3S/c1-11-13(15)10-18(17-11)7-3-6-16-14(20)12-4-8-19(9-5-12)23(2,21)22/h10,12H,3-9H2,1-2H3,(H,16,20)
InChIKeyQHTKJVCZQQUOTJ-UHFFFAOYSA-N
XLogP1.13
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 51.13
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-[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
N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-ethylsulfonylpiperidine-4-carboxamide
CID 47030010
1-(methylsulfonyl)-N-(2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)ethyl)piperidine-4-carboxamide
CID 71808038
2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-(4-methylpiperidin-1-yl)propan-2-yl]propanamide
CID 4773007
N-[(4-bromo-1-ethyl-1H-pyrazol-5-yl)methyl]-1-(methylsulfonyl)piperidine-4-carboxamide
CID 17022779
N-[3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-(methylsulfonyl)piperidine-4-carboxamide
CID 17022786
N-[3-(4-bromo-3-methyl-1H-pyrazol-1-yl)propyl]-1-[(1,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxamide
CID 17025153
N-[3-(4-bromo-3-methyl-1H-pyrazol-1-yl)propyl]-2-methylcyclopropanecarboxamide
CID 17374641
N-[2-(4-bromopyrazol-1-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 19282978
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 19290527
N-[(2-ethylpyrazol-3-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 19294729

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide (CID 17022877) is N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide is Cc1nn(CCCNC(=O)C2CCN(S(C)(=O)=O)CC2)cc1Br.
What is the InChIKey of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is QHTKJVCZQQUOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN4O3S/c1-11-13(15)10-18(17-11)7-3-6-16-14(20)12-4-8-19(9-5-12)23(2,21)22/h10,12H,3-9H2,1-2H3,(H,16,20).
What are the key properties of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide?
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 407.33 g/mol, XLogP of 1.13, 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-methylpyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 17022877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).