(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one

C24H28N4O3S2 — CID 2536761

IUPAC(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one
SMILESCc1ccc(Cn2nc(C)c(/C=C/C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)c2C)cc1
InChIInChI=1S/C24H28N4O3S2/c1-18-6-8-21(9-7-18)17-28-20(3)22(19(2)25-28)10-11-23(29)26-12-14-27(15-13-26)33(30,31)24-5-4-16-32-24/h4-11,16H,12-15,17H2,1-3H3/b11-10+
InChIKeySISYNLBEVAHOMG-ZHACJKMWSA-N
MW484.65 g/mol
LogP3.46
Rot. Bonds6

About (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one

(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 2536761) has the molecular formula C24H28N4O3S2 and a molecular weight of 484.65 g/mol. Its IUPAC name is (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one
PubChem CID2536761
Molecular FormulaC24H28N4O3S2
Molecular Weight484.65 g/mol
Exact Mass484.16
IUPAC Name(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one
SMILESCc1ccc(Cn2nc(C)c(/C=C/C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)c2C)cc1
InChIInChI=1S/C24H28N4O3S2/c1-18-6-8-21(9-7-18)17-28-20(3)22(19(2)25-28)10-11-23(29)26-12-14-27(15-13-26)33(30,31)24-5-4-16-32-24/h4-11,16H,12-15,17H2,1-3H3/b11-10+
InChIKeySISYNLBEVAHOMG-ZHACJKMWSA-N
XLogP3.46
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.65
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one (CID 2536761) is (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one is Cc1ccc(Cn2nc(C)c(/C=C/C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)c2C)cc1.
What is the InChIKey of (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is SISYNLBEVAHOMG-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H28N4O3S2/c1-18-6-8-21(9-7-18)17-28-20(3)22(19(2)25-28)10-11-23(29)26-12-14-27(15-13-26)33(30,31)24-5-4-16-32-24/h4-11,16H,12-15,17H2,1-3H3/b11-10+.
What are the key properties of (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 484.65 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 2536761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).