(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate

C23H22N4O3S — CID 46805319

IUPAC(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
SMILESCc1ccc(Cn2nc(C)c(/C=C/C(=O)OCc3nc(-c4cccs4)no3)c2C)cc1
InChIInChI=1S/C23H22N4O3S/c1-15-6-8-18(9-7-15)13-27-17(3)19(16(2)25-27)10-11-22(28)29-14-21-24-23(26-30-21)20-5-4-12-31-20/h4-12H,13-14H2,1-3H3/b11-10+
InChIKeyKDLPJIZRBSMBRN-ZHACJKMWSA-N
MW434.52 g/mol
LogP4.72
Rot. Bonds7

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

(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate (PubChem CID 46805319) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
PubChem CID46805319
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
SMILESCc1ccc(Cn2nc(C)c(/C=C/C(=O)OCc3nc(-c4cccs4)no3)c2C)cc1
InChIInChI=1S/C23H22N4O3S/c1-15-6-8-18(9-7-15)13-27-17(3)19(16(2)25-27)10-11-22(28)29-14-21-24-23(26-30-21)20-5-4-12-31-20/h4-12H,13-14H2,1-3H3/b11-10+
InChIKeyKDLPJIZRBSMBRN-ZHACJKMWSA-N
XLogP4.72
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?
The IUPAC name of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate (CID 46805319) is (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?
The canonical SMILES for (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate is Cc1ccc(Cn2nc(C)c(/C=C/C(=O)OCc3nc(-c4cccs4)no3)c2C)cc1.
What is the InChIKey of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?
The InChIKey is KDLPJIZRBSMBRN-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-15-6-8-18(9-7-15)13-27-17(3)19(16(2)25-27)10-11-22(28)29-14-21-24-23(26-30-21)20-5-4-12-31-20/h4-12H,13-14H2,1-3H3/b11-10+.
What are the key properties of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate has a molecular weight of 434.52 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 46805319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).