[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone

C22H24N4O4S — CID 20864975

IUPAC[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)[nH]n2)cc1
InChIInChI=1S/C22H24N4O4S/c1-16-3-9-19(10-4-16)31(28,29)26-13-11-25(12-14-26)22(27)21-15-20(23-24-21)17-5-7-18(30-2)8-6-17/h3-10,15H,11-14H2,1-2H3,(H,23,24)
InChIKeyYSQKDDWZASWPIB-UHFFFAOYSA-N
MW440.53 g/mol
LogP2.54
Rot. Bonds5

About [3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone

[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 20864975) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID20864975
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)[nH]n2)cc1
InChIInChI=1S/C22H24N4O4S/c1-16-3-9-19(10-4-16)31(28,29)26-13-11-25(12-14-26)22(27)21-15-20(23-24-21)17-5-7-18(30-2)8-6-17/h3-10,15H,11-14H2,1-2H3,(H,23,24)
InChIKeyYSQKDDWZASWPIB-UHFFFAOYSA-N
XLogP2.54
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone (CID 20864975) is [3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone is COc1ccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)[nH]n2)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is YSQKDDWZASWPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-16-3-9-19(10-4-16)31(28,29)26-13-11-25(12-14-26)22(27)21-15-20(23-24-21)17-5-7-18(30-2)8-6-17/h3-10,15H,11-14H2,1-2H3,(H,23,24).
What are the key properties of [3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 440.53 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 20864975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).