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

C18H24N4O3S — CID 46220950

IUPACethyl 3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1-prop-2-enylpyrazole-5-carboxylate
SMILESC=CCn1nc(-c2sc(NC(=O)C(C)(C)C)nc2C)cc1C(=O)OCC
InChIInChI=1S/C18H24N4O3S/c1-7-9-22-13(15(23)25-8-2)10-12(21-22)14-11(3)19-17(26-14)20-16(24)18(4,5)6/h7,10H,1,8-9H2,2-6H3,(H,19,20,24)
InChIKeyVRBCVIPZNFTMSX-UHFFFAOYSA-N
MW376.48 g/mol
LogP3.66
Rot. Bonds6

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

ethyl 3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1-prop-2-enylpyrazole-5-carboxylate (PubChem CID 46220950) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is ethyl 3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1-prop-2-enylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1-prop-2-enylpyrazole-5-carboxylate
PubChem CID46220950
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Nameethyl 3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1-prop-2-enylpyrazole-5-carboxylate
SMILESC=CCn1nc(-c2sc(NC(=O)C(C)(C)C)nc2C)cc1C(=O)OCC
InChIInChI=1S/C18H24N4O3S/c1-7-9-22-13(15(23)25-8-2)10-12(21-22)14-11(3)19-17(26-14)20-16(24)18(4,5)6/h7,10H,1,8-9H2,2-6H3,(H,19,20,24)
InChIKeyVRBCVIPZNFTMSX-UHFFFAOYSA-N
XLogP3.66
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1-prop-2-enylpyrazole-5-carboxylate with MolForge

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Related Compounds

Ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(4-bromophenyl)pyrazole-3-carboxylate
CID 46220736
5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-3-carboxamide
CID 46221178
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-prop-2-enylpyrazole-3-carboxylate
CID 46220735
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
5-(2-Benzamido-4-methyl-1,3-thiazol-5-yl)-1-benzylpyrazole-3-carboxylic acid
CID 46222253
Ethyl 1-methyl-5-[2-(4-methylanilino)thiazol-4-yl]pyrazole-3-carboxylate
CID 134816851
ethyl 2-(1,5-dimethyl-1H-pyrazole-3-carboxamido)-4-phenylthiazole-5-carboxylate
CID 16952131
ethyl 2-(1-methyl-1H-pyrazole-5-carboxamido)-4-phenylthiazole-5-carboxylate
CID 17143601
methyl 4-[2-(1-methyl-1H-pyrazole-5-amido)-1,3-thiazol-4-yl]benzoate
CID 25284528

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1-prop-2-enylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1-prop-2-enylpyrazole-5-carboxylate (CID 46220950) is ethyl 3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1-prop-2-enylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1-prop-2-enylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1-prop-2-enylpyrazole-5-carboxylate is C=CCn1nc(-c2sc(NC(=O)C(C)(C)C)nc2C)cc1C(=O)OCC.
What is the InChIKey of ethyl 3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1-prop-2-enylpyrazole-5-carboxylate?
The InChIKey is VRBCVIPZNFTMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-7-9-22-13(15(23)25-8-2)10-12(21-22)14-11(3)19-17(26-14)20-16(24)18(4,5)6/h7,10H,1,8-9H2,2-6H3,(H,19,20,24).
What are the key properties of ethyl 3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1-prop-2-enylpyrazole-5-carboxylate?
ethyl 3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1-prop-2-enylpyrazole-5-carboxylate has a molecular weight of 376.48 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1-prop-2-enylpyrazole-5-carboxylate is sourced from PubChem (CID 46220950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).