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

C23H24N2O3S — CID 16560960

IUPAC[2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
SMILESCc1ccc(Cn2nc(C)c(/C=C/C(=O)OCC(=O)c3ccc(C)s3)c2C)cc1
InChIInChI=1S/C23H24N2O3S/c1-15-5-8-19(9-6-15)13-25-18(4)20(17(3)24-25)10-12-23(27)28-14-21(26)22-11-7-16(2)29-22/h5-12H,13-14H2,1-4H3/b12-10+
InChIKeyXKHNKODUHXXOTE-ZRDIBKRKSA-N
MW408.52 g/mol
LogP4.67
Rot. Bonds7

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

[2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate (PubChem CID 16560960) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is [2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
PubChem CID16560960
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name[2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
SMILESCc1ccc(Cn2nc(C)c(/C=C/C(=O)OCC(=O)c3ccc(C)s3)c2C)cc1
InChIInChI=1S/C23H24N2O3S/c1-15-5-8-19(9-6-15)13-25-18(4)20(17(3)24-25)10-12-23(27)28-14-21(26)22-11-7-16(2)29-22/h5-12H,13-14H2,1-4H3/b12-10+
InChIKeyXKHNKODUHXXOTE-ZRDIBKRKSA-N
XLogP4.67
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.67
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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Related Compounds

[2-(1H-indol-3-yl)-2-oxoethyl] (Z)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 97423626
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid
CID 3838115
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 30511164
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 4857375
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 46674967
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 6218702
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 16565200
(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
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 2500291
[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 16572874
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 16563922
2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]propanamide
CID 134045724

Frequently Asked Questions

What is the IUPAC name of [2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate (CID 16560960) is [2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate is Cc1ccc(Cn2nc(C)c(/C=C/C(=O)OCC(=O)c3ccc(C)s3)c2C)cc1.
What is the InChIKey of [2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?
The InChIKey is XKHNKODUHXXOTE-ZRDIBKRKSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-15-5-8-19(9-6-15)13-25-18(4)20(17(3)24-25)10-12-23(27)28-14-21(26)22-11-7-16(2)29-22/h5-12H,13-14H2,1-4H3/b12-10+.
What are the key properties of [2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?
[2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate has a molecular weight of 408.52 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 16560960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).