(4-bromo-1-ethylpyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone

C16H23BrN6O3S — CID 19478928

IUPAC(4-bromo-1-ethylpyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
SMILESCCn1cc(S(=O)(=O)N2CCN(C(=O)c3c(Br)cnn3CC)CC2)c(C)n1
InChIInChI=1S/C16H23BrN6O3S/c1-4-21-11-14(12(3)19-21)27(25,26)22-8-6-20(7-9-22)16(24)15-13(17)10-18-23(15)5-2/h10-11H,4-9H2,1-3H3
InChIKeyCAWDQEZBUOVCNG-UHFFFAOYSA-N
MW459.37 g/mol
LogP1.34
Rot. Bonds5

About (4-bromo-1-ethylpyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone

(4-bromo-1-ethylpyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone (PubChem CID 19478928) has the molecular formula C16H23BrN6O3S and a molecular weight of 459.37 g/mol. Its IUPAC name is (4-bromo-1-ethylpyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-1-ethylpyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
PubChem CID19478928
Molecular FormulaC16H23BrN6O3S
Molecular Weight459.37 g/mol
Exact Mass458.07
IUPAC Name(4-bromo-1-ethylpyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
SMILESCCn1cc(S(=O)(=O)N2CCN(C(=O)c3c(Br)cnn3CC)CC2)c(C)n1
InChIInChI=1S/C16H23BrN6O3S/c1-4-21-11-14(12(3)19-21)27(25,26)22-8-6-20(7-9-22)16(24)15-13(17)10-18-23(15)5-2/h10-11H,4-9H2,1-3H3
InChIKeyCAWDQEZBUOVCNG-UHFFFAOYSA-N
XLogP1.34
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-bromo-1H-pyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19514872
(4-chloro-1H-pyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19514739
3-(4-bromo-3-nitropyrazol-1-yl)-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one
CID 19560216
(1,5-dimethyl-4-nitropyrazol-3-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19279392
cyclobutyl-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 138386749
1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 19560260
1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazine
CID 17022514
[7-(1-ethyl-3-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19441871
1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one
CID 19536170
[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazol-3-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19472438
1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(3-nitropyrazol-1-yl)propan-1-one
CID 19560144
1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one
CID 19560308

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-ethylpyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (4-bromo-1-ethylpyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone (CID 19478928) is (4-bromo-1-ethylpyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (4-bromo-1-ethylpyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (4-bromo-1-ethylpyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone is CCn1cc(S(=O)(=O)N2CCN(C(=O)c3c(Br)cnn3CC)CC2)c(C)n1.
What is the InChIKey of (4-bromo-1-ethylpyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is CAWDQEZBUOVCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN6O3S/c1-4-21-11-14(12(3)19-21)27(25,26)22-8-6-20(7-9-22)16(24)15-13(17)10-18-23(15)5-2/h10-11H,4-9H2,1-3H3.
What are the key properties of (4-bromo-1-ethylpyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
(4-bromo-1-ethylpyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 459.37 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-ethylpyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 19478928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).