(3-phenyl-1H-pyrazol-5-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone

C23H26N4O3S — CID 20864932

IUPAC(3-phenyl-1H-pyrazol-5-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4ccccc4)n[nH]3)CC2)cc1
InChIInChI=1S/C23H26N4O3S/c1-17(2)18-8-10-20(11-9-18)31(29,30)27-14-12-26(13-15-27)23(28)22-16-21(24-25-22)19-6-4-3-5-7-19/h3-11,16-17H,12-15H2,1-2H3,(H,24,25)
InChIKeyBJVAWTLYNSLPTD-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.35
Rot. Bonds5

About (3-phenyl-1H-pyrazol-5-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone

(3-phenyl-1H-pyrazol-5-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 20864932) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is (3-phenyl-1H-pyrazol-5-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-phenyl-1H-pyrazol-5-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID20864932
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name(3-phenyl-1H-pyrazol-5-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4ccccc4)n[nH]3)CC2)cc1
InChIInChI=1S/C23H26N4O3S/c1-17(2)18-8-10-20(11-9-18)31(29,30)27-14-12-26(13-15-27)23(28)22-16-21(24-25-22)19-6-4-3-5-7-19/h3-11,16-17H,12-15H2,1-2H3,(H,24,25)
InChIKeyBJVAWTLYNSLPTD-UHFFFAOYSA-N
XLogP3.35
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1H-pyrazol-5-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (3-phenyl-1H-pyrazol-5-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone (CID 20864932) is (3-phenyl-1H-pyrazol-5-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (3-phenyl-1H-pyrazol-5-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (3-phenyl-1H-pyrazol-5-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone is CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4ccccc4)n[nH]3)CC2)cc1.
What is the InChIKey of (3-phenyl-1H-pyrazol-5-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is BJVAWTLYNSLPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-17(2)18-8-10-20(11-9-18)31(29,30)27-14-12-26(13-15-27)23(28)22-16-21(24-25-22)19-6-4-3-5-7-19/h3-11,16-17H,12-15H2,1-2H3,(H,24,25).
What are the key properties of (3-phenyl-1H-pyrazol-5-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone?
(3-phenyl-1H-pyrazol-5-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 438.55 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-1H-pyrazol-5-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 20864932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).