ethyl 3-(benzylamino)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxylate

C16H16N4O2S — CID 162672401

IUPACethyl 3-(benzylamino)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2nccs2)nc1NCc1ccccc1
InChIInChI=1S/C16H16N4O2S/c1-2-22-15(21)13-11-20(16-17-8-9-23-16)19-14(13)18-10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,18,19)
InChIKeyJEPNGXACTQNEKW-UHFFFAOYSA-N
MW328.40 g/mol
LogP3.12
Rot. Bonds6

About ethyl 3-(benzylamino)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxylate

ethyl 3-(benzylamino)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxylate (PubChem CID 162672401) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is ethyl 3-(benzylamino)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(benzylamino)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxylate
PubChem CID162672401
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Nameethyl 3-(benzylamino)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2nccs2)nc1NCc1ccccc1
InChIInChI=1S/C16H16N4O2S/c1-2-22-15(21)13-11-20(16-17-8-9-23-16)19-14(13)18-10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,18,19)
InChIKeyJEPNGXACTQNEKW-UHFFFAOYSA-N
XLogP3.12
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(benzylamino)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-(benzylamino)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxylate (CID 162672401) is ethyl 3-(benzylamino)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(benzylamino)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-(benzylamino)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxylate is CCOC(=O)c1cn(-c2nccs2)nc1NCc1ccccc1.
What is the InChIKey of ethyl 3-(benzylamino)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxylate?
The InChIKey is JEPNGXACTQNEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-2-22-15(21)13-11-20(16-17-8-9-23-16)19-14(13)18-10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,18,19).
What are the key properties of ethyl 3-(benzylamino)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxylate?
ethyl 3-(benzylamino)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxylate has a molecular weight of 328.40 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzylamino)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 162672401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).