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

C18H27BrN6O3S — CID 17025153

IUPACN-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
SMILESCc1nn(CCCNC(=O)C2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)cc1Br
InChIInChI=1S/C18H27BrN6O3S/c1-13-16(19)12-24(22-13)8-5-7-20-18(26)15-6-4-9-25(11-15)29(27,28)17-10-21-23(3)14(17)2/h10,12,15H,4-9,11H2,1-3H3,(H,20,26)
InChIKeyNAQUYEBSKPRGNJ-UHFFFAOYSA-N
MW487.42 g/mol
LogP1.60
Rot. Bonds7

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

N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 17025153) has the molecular formula C18H27BrN6O3S and a molecular weight of 487.42 g/mol. Its IUPAC name is N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
PubChem CID17025153
Molecular FormulaC18H27BrN6O3S
Molecular Weight487.42 g/mol
Exact Mass486.10
IUPAC NameN-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
SMILESCc1nn(CCCNC(=O)C2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)cc1Br
InChIInChI=1S/C18H27BrN6O3S/c1-13-16(19)12-24(22-13)8-5-7-20-18(26)15-6-4-9-25(11-15)29(27,28)17-10-21-23(3)14(17)2/h10,12,15H,4-9,11H2,1-3H3,(H,20,26)
InChIKeyNAQUYEBSKPRGNJ-UHFFFAOYSA-N
XLogP1.60
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.42
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-bromo-3-methyl-1H-pyrazol-1-yl)propyl]-1-(methylsulfonyl)piperidine-4-carboxamide
CID 17022877
(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-N-[(1-ethylpyrazol-4-yl)methyl]piperidine-3-carboxamide
CID 51388671
[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 51388772
(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylpiperidine-3-carboxamide
CID 51388816
(3S)-N-cyclopropyl-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 51388821
1-[(1,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-{3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}piperidine-3-carboxamide
CID 17024885
1-[(1,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]piperidine-3-carboxamide
CID 17024944
(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]piperidine-3-carboxamide
CID 40433475
(3R)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]piperidine-3-carboxamide
CID 40433476
(3R)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]piperidine-3-carboxamide
CID 40433514
(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]piperidine-3-carboxamide
CID 40433515
1-[[1-(1,3-Dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methyl]pyrrolidin-2-one
CID 16676249

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide (CID 17025153) is N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide is Cc1nn(CCCNC(=O)C2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)cc1Br.
What is the InChIKey of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is NAQUYEBSKPRGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN6O3S/c1-13-16(19)12-24(22-13)8-5-7-20-18(26)15-6-4-9-25(11-15)29(27,28)17-10-21-23(3)14(17)2/h10,12,15H,4-9,11H2,1-3H3,(H,20,26).
What are the key properties of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 487.42 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 17025153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).