ethyl 5-amino-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazole-4-carboxylate

C16H16N4O2S — CID 4140110

IUPACethyl 5-amino-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(-c3ccc(C)cc3)cs2)c1N
InChIInChI=1S/C16H16N4O2S/c1-3-22-15(21)12-8-18-20(14(12)17)16-19-13(9-23-16)11-6-4-10(2)5-7-11/h4-9H,3,17H2,1-2H3
InChIKeyDFRULIYVXOFYIE-UHFFFAOYSA-N
MW328.40 g/mol
LogP3.06
Rot. Bonds4

About ethyl 5-amino-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazole-4-carboxylate

ethyl 5-amino-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazole-4-carboxylate (PubChem CID 4140110) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is ethyl 5-amino-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazole-4-carboxylate
PubChem CID4140110
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Nameethyl 5-amino-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(-c3ccc(C)cc3)cs2)c1N
InChIInChI=1S/C16H16N4O2S/c1-3-22-15(21)12-8-18-20(14(12)17)16-19-13(9-23-16)11-6-4-10(2)5-7-11/h4-9H,3,17H2,1-2H3
InChIKeyDFRULIYVXOFYIE-UHFFFAOYSA-N
XLogP3.06
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazole-4-carboxylate (CID 4140110) is ethyl 5-amino-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(-c3ccc(C)cc3)cs2)c1N.
What is the InChIKey of ethyl 5-amino-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazole-4-carboxylate?
The InChIKey is DFRULIYVXOFYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-3-22-15(21)12-8-18-20(14(12)17)16-19-13(9-23-16)11-6-4-10(2)5-7-11/h4-9H,3,17H2,1-2H3.
What are the key properties of ethyl 5-amino-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazole-4-carboxylate?
ethyl 5-amino-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazole-4-carboxylate has a molecular weight of 328.40 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 4140110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).