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

C14H19BrN6O3S — CID 19514872

IUPAC(4-bromo-1H-pyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
SMILESCCn1cc(S(=O)(=O)N2CCN(C(=O)c3[nH]ncc3Br)CC2)c(C)n1
InChIInChI=1S/C14H19BrN6O3S/c1-3-20-9-12(10(2)18-20)25(23,24)21-6-4-19(5-7-21)14(22)13-11(15)8-16-17-13/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyNWFYSYAAMZJLNZ-UHFFFAOYSA-N
MW431.32 g/mol
LogP0.84
Rot. Bonds4

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

(4-bromo-1H-pyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone (PubChem CID 19514872) has the molecular formula C14H19BrN6O3S and a molecular weight of 431.32 g/mol. Its IUPAC name is (4-bromo-1H-pyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-1H-pyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
PubChem CID19514872
Molecular FormulaC14H19BrN6O3S
Molecular Weight431.32 g/mol
Exact Mass430.04
IUPAC Name(4-bromo-1H-pyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
SMILESCCn1cc(S(=O)(=O)N2CCN(C(=O)c3[nH]ncc3Br)CC2)c(C)n1
InChIInChI=1S/C14H19BrN6O3S/c1-3-20-9-12(10(2)18-20)25(23,24)21-6-4-19(5-7-21)14(22)13-11(15)8-16-17-13/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyNWFYSYAAMZJLNZ-UHFFFAOYSA-N
XLogP0.84
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-chloro-1H-pyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19514739
(4-bromo-1H-pyrazol-5-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19514867
(4-bromo-1-ethylpyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19478928
cyclobutyl-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 138386749
[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19515133
1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazine
CID 17022514
(1,5-dimethyl-4-nitropyrazol-3-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19279392
[1-[(4-tert-butylphenoxy)methyl]pyrazol-3-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19473104
3-(4-bromo-3-nitropyrazol-1-yl)-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one
CID 19560216
[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
[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]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 19560260

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1H-pyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (4-bromo-1H-pyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone (CID 19514872) is (4-bromo-1H-pyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (4-bromo-1H-pyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (4-bromo-1H-pyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone is CCn1cc(S(=O)(=O)N2CCN(C(=O)c3[nH]ncc3Br)CC2)c(C)n1.
What is the InChIKey of (4-bromo-1H-pyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is NWFYSYAAMZJLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN6O3S/c1-3-20-9-12(10(2)18-20)25(23,24)21-6-4-19(5-7-21)14(22)13-11(15)8-16-17-13/h8-9H,3-7H2,1-2H3,(H,16,17).
What are the key properties of (4-bromo-1H-pyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
(4-bromo-1H-pyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 431.32 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1H-pyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 19514872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).