[phenyl(1,3-thiazol-2-yl)methyl] 1,5-dimethylpyrazole-4-carboxylate

C16H15N3O2S — CID 84594086

IUPAC[phenyl(1,3-thiazol-2-yl)methyl] 1,5-dimethylpyrazole-4-carboxylate
SMILESCc1c(C(=O)OC(c2ccccc2)c2nccs2)cnn1C
InChIInChI=1S/C16H15N3O2S/c1-11-13(10-18-19(11)2)16(20)21-14(15-17-8-9-22-15)12-6-4-3-5-7-12/h3-10,14H,1-2H3
InChIKeyTVNDTUQDKXEDBQ-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.13
Rot. Bonds4

About [phenyl(1,3-thiazol-2-yl)methyl] 1,5-dimethylpyrazole-4-carboxylate

[phenyl(1,3-thiazol-2-yl)methyl] 1,5-dimethylpyrazole-4-carboxylate (PubChem CID 84594086) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is [phenyl(1,3-thiazol-2-yl)methyl] 1,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[phenyl(1,3-thiazol-2-yl)methyl] 1,5-dimethylpyrazole-4-carboxylate
PubChem CID84594086
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name[phenyl(1,3-thiazol-2-yl)methyl] 1,5-dimethylpyrazole-4-carboxylate
SMILESCc1c(C(=O)OC(c2ccccc2)c2nccs2)cnn1C
InChIInChI=1S/C16H15N3O2S/c1-11-13(10-18-19(11)2)16(20)21-14(15-17-8-9-22-15)12-6-4-3-5-7-12/h3-10,14H,1-2H3
InChIKeyTVNDTUQDKXEDBQ-UHFFFAOYSA-N
XLogP3.13
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [phenyl(1,3-thiazol-2-yl)methyl] 1,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of [phenyl(1,3-thiazol-2-yl)methyl] 1,5-dimethylpyrazole-4-carboxylate (CID 84594086) is [phenyl(1,3-thiazol-2-yl)methyl] 1,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [phenyl(1,3-thiazol-2-yl)methyl] 1,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [phenyl(1,3-thiazol-2-yl)methyl] 1,5-dimethylpyrazole-4-carboxylate is Cc1c(C(=O)OC(c2ccccc2)c2nccs2)cnn1C.
What is the InChIKey of [phenyl(1,3-thiazol-2-yl)methyl] 1,5-dimethylpyrazole-4-carboxylate?
The InChIKey is TVNDTUQDKXEDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-11-13(10-18-19(11)2)16(20)21-14(15-17-8-9-22-15)12-6-4-3-5-7-12/h3-10,14H,1-2H3.
What are the key properties of [phenyl(1,3-thiazol-2-yl)methyl] 1,5-dimethylpyrazole-4-carboxylate?
[phenyl(1,3-thiazol-2-yl)methyl] 1,5-dimethylpyrazole-4-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [phenyl(1,3-thiazol-2-yl)methyl] 1,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 84594086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).