[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone

C14H16BrF3N6O3S — CID 19279533

IUPAC[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
SMILESCn1cc(S(=O)(=O)N2CCN(C(=O)c3nn(C)c(C(F)(F)F)c3Br)CC2)cn1
InChIInChI=1S/C14H16BrF3N6O3S/c1-21-8-9(7-19-21)28(26,27)24-5-3-23(4-6-24)13(25)11-10(15)12(14(16,17)18)22(2)20-11/h7-8H,3-6H2,1-2H3
InChIKeyJEWSSRSOABFZBU-UHFFFAOYSA-N
MW485.29 g/mol
LogP1.08
Rot. Bonds3

About [4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone

[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone (PubChem CID 19279533) has the molecular formula C14H16BrF3N6O3S and a molecular weight of 485.29 g/mol. Its IUPAC name is [4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
PubChem CID19279533
Molecular FormulaC14H16BrF3N6O3S
Molecular Weight485.29 g/mol
Exact Mass484.01
IUPAC Name[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
SMILESCn1cc(S(=O)(=O)N2CCN(C(=O)c3nn(C)c(C(F)(F)F)c3Br)CC2)cn1
InChIInChI=1S/C14H16BrF3N6O3S/c1-21-8-9(7-19-21)28(26,27)24-5-3-23(4-6-24)13(25)11-10(15)12(14(16,17)18)22(2)20-11/h7-8H,3-6H2,1-2H3
InChIKeyJEWSSRSOABFZBU-UHFFFAOYSA-N
XLogP1.08
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.29
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-{[1-(difluoromethyl)-5-methyl-1H-pyrazol-3-yl]carbonyl}-4-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperazine
CID 17025398
[1-(difluoromethyl)-5-methyl-1H-pyrazol-3-yl]{4-[(1,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl}methanone
CID 17025405
4-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N,1-dimethyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19278227
4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]-N,1-dimethyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19278229
4-bromo-N,1-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19278230
4-bromo-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,1-dimethyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19278237
4-bromo-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,1-dimethyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19278241
4-bromo-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,1-dimethyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19278242
[4-(1-Methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 19279485
[4-(1,5-Dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 19279487
[4-(1-Ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 19279488
[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19279509

Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone (CID 19279533) is [4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone is Cn1cc(S(=O)(=O)N2CCN(C(=O)c3nn(C)c(C(F)(F)F)c3Br)CC2)cn1.
What is the InChIKey of [4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is JEWSSRSOABFZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3N6O3S/c1-21-8-9(7-19-21)28(26,27)24-5-3-23(4-6-24)13(25)11-10(15)12(14(16,17)18)22(2)20-11/h7-8H,3-6H2,1-2H3.
What are the key properties of [4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 485.29 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 19279533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).