(5-bromo-3-pyridinyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone

C16H20BrN5O3S — CID 53007094

IUPAC(5-bromo-3-pyridinyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCN(C(=O)c2cncc(Br)c2)CC1
InChIInChI=1S/C16H20BrN5O3S/c1-11-15(12(2)20(3)19-11)26(24,25)22-6-4-21(5-7-22)16(23)13-8-14(17)10-18-9-13/h8-10H,4-7H2,1-3H3
InChIKeyBGKGLKWCLUAZNM-UHFFFAOYSA-N
MW442.34 g/mol
LogP1.34
Rot. Bonds3

About (5-bromo-3-pyridinyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone

(5-bromo-3-pyridinyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone (PubChem CID 53007094) has the molecular formula C16H20BrN5O3S and a molecular weight of 442.34 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
PubChem CID53007094
Molecular FormulaC16H20BrN5O3S
Molecular Weight442.34 g/mol
Exact Mass441.05
IUPAC Name(5-bromo-3-pyridinyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCN(C(=O)c2cncc(Br)c2)CC1
InChIInChI=1S/C16H20BrN5O3S/c1-11-15(12(2)20(3)19-11)26(24,25)22-6-4-21(5-7-22)16(23)13-8-14(17)10-18-9-13/h8-10H,4-7H2,1-3H3
InChIKeyBGKGLKWCLUAZNM-UHFFFAOYSA-N
XLogP1.34
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (5-bromo-3-pyridinyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone (CID 53007094) is (5-bromo-3-pyridinyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (5-bromo-3-pyridinyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (5-bromo-3-pyridinyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone is Cc1nn(C)c(C)c1S(=O)(=O)N1CCN(C(=O)c2cncc(Br)c2)CC1.
What is the InChIKey of (5-bromo-3-pyridinyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is BGKGLKWCLUAZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN5O3S/c1-11-15(12(2)20(3)19-11)26(24,25)22-6-4-21(5-7-22)16(23)13-8-14(17)10-18-9-13/h8-10H,4-7H2,1-3H3.
What are the key properties of (5-bromo-3-pyridinyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
(5-bromo-3-pyridinyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 442.34 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 53007094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).