ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-prop-2-enylpyrazole-3-carboxylate

C20H20N4O3S — CID 46220735

IUPACethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-prop-2-enylpyrazole-3-carboxylate
SMILESC=CCn1nc(C(=O)OCC)cc1-c1sc(NC(=O)c2ccccc2)nc1C
InChIInChI=1S/C20H20N4O3S/c1-4-11-24-16(12-15(23-24)19(26)27-5-2)17-13(3)21-20(28-17)22-18(25)14-9-7-6-8-10-14/h4,6-10,12H,1,5,11H2,2-3H3,(H,21,22,25)
InChIKeySZDRMYDLFNRQSZ-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.93
Rot. Bonds7

About ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-prop-2-enylpyrazole-3-carboxylate

ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-prop-2-enylpyrazole-3-carboxylate (PubChem CID 46220735) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-prop-2-enylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-prop-2-enylpyrazole-3-carboxylate
PubChem CID46220735
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Nameethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-prop-2-enylpyrazole-3-carboxylate
SMILESC=CCn1nc(C(=O)OCC)cc1-c1sc(NC(=O)c2ccccc2)nc1C
InChIInChI=1S/C20H20N4O3S/c1-4-11-24-16(12-15(23-24)19(26)27-5-2)17-13(3)21-20(28-17)22-18(25)14-9-7-6-8-10-14/h4,6-10,12H,1,5,11H2,2-3H3,(H,21,22,25)
InChIKeySZDRMYDLFNRQSZ-UHFFFAOYSA-N
XLogP3.93
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(2-Phenyl-4-piperidin-1-yl-thiazol-5-yl)-2H-pyrazole-3-carboxylic Acid Ethyl Ester
CID 10156751
2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl 4-bromo-1-methyl-1H-pyrazole-5-carboxylate
CID 1221829
ethyl 5-(4-morpholin-4-yl-2-phenyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate
CID 10134622
Ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(4-bromophenyl)pyrazole-3-carboxylate
CID 46220736
ethyl 5-(2-phenyl-4-propyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate
CID 46889104
1-benzyl-3-tert-butyl-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrazole-5-carboxamide
CID 56649052
Ethyl 1-benzyl-3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-5-carboxylate
CID 46220952
2-Methyl-2H-pyrazole-3-carboxylic acid (4-phenyl-thiazol-2-ylcarbamoyl)-methyl ester
CID 652422
Ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-benzylpyrazole-3-carboxylate
CID 46220737
Ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(2-hydroxyethyl)pyrazole-3-carboxylate
CID 46220738
N-benzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1-prop-2-enylpyrazole-3-carboxamide
CID 46221179
5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-3-carboxamide
CID 46221818

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-prop-2-enylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-prop-2-enylpyrazole-3-carboxylate (CID 46220735) is ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-prop-2-enylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-prop-2-enylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-prop-2-enylpyrazole-3-carboxylate is C=CCn1nc(C(=O)OCC)cc1-c1sc(NC(=O)c2ccccc2)nc1C.
What is the InChIKey of ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-prop-2-enylpyrazole-3-carboxylate?
The InChIKey is SZDRMYDLFNRQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-4-11-24-16(12-15(23-24)19(26)27-5-2)17-13(3)21-20(28-17)22-18(25)14-9-7-6-8-10-14/h4,6-10,12H,1,5,11H2,2-3H3,(H,21,22,25).
What are the key properties of ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-prop-2-enylpyrazole-3-carboxylate?
ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-prop-2-enylpyrazole-3-carboxylate has a molecular weight of 396.47 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-prop-2-enylpyrazole-3-carboxylate is sourced from PubChem (CID 46220735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).