2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]chromeno[4,3-c]pyrazol-4-one

C21H19BrN4O4S — CID 155549895

IUPAC2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]chromeno[4,3-c]pyrazol-4-one
SMILESO=c1oc2ccccc2c2nn(CN3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)cc12
InChIInChI=1S/C21H19BrN4O4S/c22-15-5-7-16(8-6-15)31(28,29)26-11-9-24(10-12-26)14-25-13-18-20(23-25)17-3-1-2-4-19(17)30-21(18)27/h1-8,13H,9-12,14H2
InChIKeyIKVMUHKOZGZFPW-UHFFFAOYSA-N
MW503.38 g/mol
LogP2.87
Rot. Bonds4

About 2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]chromeno[4,3-c]pyrazol-4-one

2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]chromeno[4,3-c]pyrazol-4-one (PubChem CID 155549895) has the molecular formula C21H19BrN4O4S and a molecular weight of 503.38 g/mol. Its IUPAC name is 2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]chromeno[4,3-c]pyrazol-4-one.

Molecular Properties

Compound Name2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]chromeno[4,3-c]pyrazol-4-one
PubChem CID155549895
Molecular FormulaC21H19BrN4O4S
Molecular Weight503.38 g/mol
Exact Mass502.03
IUPAC Name2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]chromeno[4,3-c]pyrazol-4-one
SMILESO=c1oc2ccccc2c2nn(CN3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)cc12
InChIInChI=1S/C21H19BrN4O4S/c22-15-5-7-16(8-6-15)31(28,29)26-11-9-24(10-12-26)14-25-13-18-20(23-25)17-3-1-2-4-19(17)30-21(18)27/h1-8,13H,9-12,14H2
InChIKeyIKVMUHKOZGZFPW-UHFFFAOYSA-N
XLogP2.87
TPSA88.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.38
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]chromeno[4,3-c]pyrazol-4-one?
The IUPAC name of 2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]chromeno[4,3-c]pyrazol-4-one (CID 155549895) is 2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]chromeno[4,3-c]pyrazol-4-one.
What is the SMILES notation for 2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]chromeno[4,3-c]pyrazol-4-one?
The canonical SMILES for 2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]chromeno[4,3-c]pyrazol-4-one is O=c1oc2ccccc2c2nn(CN3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)cc12.
What is the InChIKey of 2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]chromeno[4,3-c]pyrazol-4-one?
The InChIKey is IKVMUHKOZGZFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O4S/c22-15-5-7-16(8-6-15)31(28,29)26-11-9-24(10-12-26)14-25-13-18-20(23-25)17-3-1-2-4-19(17)30-21(18)27/h1-8,13H,9-12,14H2.
What are the key properties of 2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]chromeno[4,3-c]pyrazol-4-one?
2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]chromeno[4,3-c]pyrazol-4-one has a molecular weight of 503.38 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]chromeno[4,3-c]pyrazol-4-one is sourced from PubChem (CID 155549895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).