[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone

C19H20BrClN6O4S — CID 19472864

IUPAC[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
SMILESCn1cc(S(=O)(=O)N2CCN(C(=O)c3ccn(COc4ccc(Br)cc4Cl)n3)CC2)cn1
InChIInChI=1S/C19H20BrClN6O4S/c1-24-12-15(11-22-24)32(29,30)27-8-6-25(7-9-27)19(28)17-4-5-26(23-17)13-31-18-3-2-14(20)10-16(18)21/h2-5,10-12H,6-9,13H2,1H3
InChIKeyRTKMPNCSHSWCNO-UHFFFAOYSA-N
MW543.83 g/mol
LogP2.22
Rot. Bonds6

About [1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone

[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone (PubChem CID 19472864) has the molecular formula C19H20BrClN6O4S and a molecular weight of 543.83 g/mol. Its IUPAC name is [1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
PubChem CID19472864
Molecular FormulaC19H20BrClN6O4S
Molecular Weight543.83 g/mol
Exact Mass542.01
IUPAC Name[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
SMILESCn1cc(S(=O)(=O)N2CCN(C(=O)c3ccn(COc4ccc(Br)cc4Cl)n3)CC2)cn1
InChIInChI=1S/C19H20BrClN6O4S/c1-24-12-15(11-22-24)32(29,30)27-8-6-25(7-9-27)19(28)17-4-5-26(23-17)13-31-18-3-2-14(20)10-16(18)21/h2-5,10-12H,6-9,13H2,1H3
InChIKeyRTKMPNCSHSWCNO-UHFFFAOYSA-N
XLogP2.22
TPSA102.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.83
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-[1-[(2-nitrophenoxy)methyl]pyrazol-3-yl]methanone
CID 19473125
[1-[(4-bromopyrazol-1-yl)methyl]pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19472531
(4-benzylpiperazin-1-yl)-[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]methanone
CID 19290847
[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19472855
[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19472858
1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbohydrazide
CID 7017684
1-[(4-bromo-2-chlorophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide
CID 19274760
1-[(4-bromo-2-chlorophenoxy)methyl]-N-ethylpyrazole-3-carboxamide
CID 19274911
1-[(4-bromo-2-chlorophenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19278705
1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-chloro-2-methylphenyl)pyrazole-3-carboxamide
CID 19274648
1-[(4-bromo-2-chlorophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)pyrazole-3-carboxamide
CID 19393571
ethyl 4-[1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 19472906

Frequently Asked Questions

What is the IUPAC name of [1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone (CID 19472864) is [1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone is Cn1cc(S(=O)(=O)N2CCN(C(=O)c3ccn(COc4ccc(Br)cc4Cl)n3)CC2)cn1.
What is the InChIKey of [1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is RTKMPNCSHSWCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrClN6O4S/c1-24-12-15(11-22-24)32(29,30)27-8-6-25(7-9-27)19(28)17-4-5-26(23-17)13-31-18-3-2-14(20)10-16(18)21/h2-5,10-12H,6-9,13H2,1H3.
What are the key properties of [1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 543.83 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 19472864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).