[1-[(4-bromopyrazol-1-yl)methyl]pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone

C16H19BrN8O3S — CID 19472531

IUPAC[1-[(4-bromopyrazol-1-yl)methyl]pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
SMILESCn1cc(S(=O)(=O)N2CCN(C(=O)c3ccn(Cn4cc(Br)cn4)n3)CC2)cn1
InChIInChI=1S/C16H19BrN8O3S/c1-21-11-14(9-18-21)29(27,28)25-6-4-22(5-7-25)16(26)15-2-3-23(20-15)12-24-10-13(17)8-19-24/h2-3,8-11H,4-7,12H2,1H3
InChIKeyVLOISIBWBGYGBT-UHFFFAOYSA-N
MW483.35 g/mol
LogP0.23
Rot. Bonds5

About [1-[(4-bromopyrazol-1-yl)methyl]pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone

[1-[(4-bromopyrazol-1-yl)methyl]pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone (PubChem CID 19472531) has the molecular formula C16H19BrN8O3S and a molecular weight of 483.35 g/mol. Its IUPAC name is [1-[(4-bromopyrazol-1-yl)methyl]pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(4-bromopyrazol-1-yl)methyl]pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
PubChem CID19472531
Molecular FormulaC16H19BrN8O3S
Molecular Weight483.35 g/mol
Exact Mass482.05
IUPAC Name[1-[(4-bromopyrazol-1-yl)methyl]pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
SMILESCn1cc(S(=O)(=O)N2CCN(C(=O)c3ccn(Cn4cc(Br)cn4)n3)CC2)cn1
InChIInChI=1S/C16H19BrN8O3S/c1-21-11-14(9-18-21)29(27,28)25-6-4-22(5-7-25)16(26)15-2-3-23(20-15)12-24-10-13(17)8-19-24/h2-3,8-11H,4-7,12H2,1H3
InChIKeyVLOISIBWBGYGBT-UHFFFAOYSA-N
XLogP0.23
TPSA111.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.35
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19472864
[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-[1-[(2-nitrophenoxy)methyl]pyrazol-3-yl]methanone
CID 19473125
(4-bromo-1,5-dimethylpyrazol-3-yl)-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19279365
[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 19478252
1-[(4-bromopyrazol-1-yl)methyl]-N-ethylpyrazole-3-carboxamide
CID 19271904
3-[3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
CID 19470426
1-[(4-bromopyrazol-1-yl)methyl]-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19271709
1-[(4-bromopyrazol-1-yl)methyl]-N-butan-2-ylpyrazole-3-carboxamide
CID 19271750
3-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
CID 91629403
2-[2-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485690
4-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-N,1-dimethylpyrazole-3-carboxamide
CID 19271889
[1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19472557

Frequently Asked Questions

What is the IUPAC name of [1-[(4-bromopyrazol-1-yl)methyl]pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [1-[(4-bromopyrazol-1-yl)methyl]pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone (CID 19472531) is [1-[(4-bromopyrazol-1-yl)methyl]pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [1-[(4-bromopyrazol-1-yl)methyl]pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [1-[(4-bromopyrazol-1-yl)methyl]pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone is Cn1cc(S(=O)(=O)N2CCN(C(=O)c3ccn(Cn4cc(Br)cn4)n3)CC2)cn1.
What is the InChIKey of [1-[(4-bromopyrazol-1-yl)methyl]pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is VLOISIBWBGYGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN8O3S/c1-21-11-14(9-18-21)29(27,28)25-6-4-22(5-7-25)16(26)15-2-3-23(20-15)12-24-10-13(17)8-19-24/h2-3,8-11H,4-7,12H2,1H3.
What are the key properties of [1-[(4-bromopyrazol-1-yl)methyl]pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
[1-[(4-bromopyrazol-1-yl)methyl]pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 483.35 g/mol, XLogP of 0.23, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-bromopyrazol-1-yl)methyl]pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 19472531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).