N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide

C18H23BrN4O3S — CID 19394773

IUPACN-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCc1ccc(Cn2cc(Br)c(NC(=O)C3CCN(S(C)(=O)=O)CC3)n2)cc1
InChIInChI=1S/C18H23BrN4O3S/c1-13-3-5-14(6-4-13)11-22-12-16(19)17(21-22)20-18(24)15-7-9-23(10-8-15)27(2,25)26/h3-6,12,15H,7-11H2,1-2H3,(H,20,21,24)
InChIKeyBPKKREQPVGWIKW-UHFFFAOYSA-N
MW455.38 g/mol
LogP2.61
Rot. Bonds5

About N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide

N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 19394773) has the molecular formula C18H23BrN4O3S and a molecular weight of 455.38 g/mol. Its IUPAC name is N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID19394773
Molecular FormulaC18H23BrN4O3S
Molecular Weight455.38 g/mol
Exact Mass454.07
IUPAC NameN-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCc1ccc(Cn2cc(Br)c(NC(=O)C3CCN(S(C)(=O)=O)CC3)n2)cc1
InChIInChI=1S/C18H23BrN4O3S/c1-13-3-5-14(6-4-13)11-22-12-16(19)17(21-22)20-18(24)15-7-9-23(10-8-15)27(2,25)26/h3-6,12,15H,7-11H2,1-2H3,(H,20,21,24)
InChIKeyBPKKREQPVGWIKW-UHFFFAOYSA-N
XLogP2.61
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(benzenesulfonyl)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]piperidine-4-carboxamide
CID 19345200
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]cyclohexanecarboxamide
CID 19392684
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 17022867
N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 19285254
N-(2-chloro-4-methylphenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 17469903
1-(4-chlorophenyl)sulfonyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]piperidine-4-carboxamide
CID 19284740
N-(2-bromophenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 2192347
2-(1-adamantyl)-N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide
CID 19394505
N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]cyclopropanecarboxamide
CID 19284488
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493411
N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 19411665
N-(3-methylphenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 17453629

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide (CID 19394773) is N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide is Cc1ccc(Cn2cc(Br)c(NC(=O)C3CCN(S(C)(=O)=O)CC3)n2)cc1.
What is the InChIKey of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is BPKKREQPVGWIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4O3S/c1-13-3-5-14(6-4-13)11-22-12-16(19)17(21-22)20-18(24)15-7-9-23(10-8-15)27(2,25)26/h3-6,12,15H,7-11H2,1-2H3,(H,20,21,24).
What are the key properties of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide?
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 455.38 g/mol, XLogP of 2.61, 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-[(4-methylphenyl)methyl]pyrazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 19394773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).