methyl 2-methyl-3-oxo-4-(1,3-thiazol-4-yl)-1H-pyrazole-5-carboxylate

C9H9N3O3S — CID 165466179

IUPACmethyl 2-methyl-3-oxo-4-(1,3-thiazol-4-yl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]n(C)c(=O)c1-c1cscn1
InChIInChI=1S/C9H9N3O3S/c1-12-8(13)6(5-3-16-4-10-5)7(11-12)9(14)15-2/h3-4,11H,1-2H3
InChIKeyYRNMWGJDEDPKLB-UHFFFAOYSA-N
MW239.26 g/mol
LogP0.62
Rot. Bonds2

About methyl 2-methyl-3-oxo-4-(1,3-thiazol-4-yl)-1H-pyrazole-5-carboxylate

methyl 2-methyl-3-oxo-4-(1,3-thiazol-4-yl)-1H-pyrazole-5-carboxylate (PubChem CID 165466179) has the molecular formula C9H9N3O3S and a molecular weight of 239.26 g/mol. Its IUPAC name is methyl 2-methyl-3-oxo-4-(1,3-thiazol-4-yl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-3-oxo-4-(1,3-thiazol-4-yl)-1H-pyrazole-5-carboxylate
PubChem CID165466179
Molecular FormulaC9H9N3O3S
Molecular Weight239.26 g/mol
Exact Mass239.04
IUPAC Namemethyl 2-methyl-3-oxo-4-(1,3-thiazol-4-yl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]n(C)c(=O)c1-c1cscn1
InChIInChI=1S/C9H9N3O3S/c1-12-8(13)6(5-3-16-4-10-5)7(11-12)9(14)15-2/h3-4,11H,1-2H3
InChIKeyYRNMWGJDEDPKLB-UHFFFAOYSA-N
XLogP0.62
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-oxo-4-(1,3-thiazol-4-yl)-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 2-methyl-3-oxo-4-(1,3-thiazol-4-yl)-1H-pyrazole-5-carboxylate (CID 165466179) is methyl 2-methyl-3-oxo-4-(1,3-thiazol-4-yl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 2-methyl-3-oxo-4-(1,3-thiazol-4-yl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 2-methyl-3-oxo-4-(1,3-thiazol-4-yl)-1H-pyrazole-5-carboxylate is COC(=O)c1[nH]n(C)c(=O)c1-c1cscn1.
What is the InChIKey of methyl 2-methyl-3-oxo-4-(1,3-thiazol-4-yl)-1H-pyrazole-5-carboxylate?
The InChIKey is YRNMWGJDEDPKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3S/c1-12-8(13)6(5-3-16-4-10-5)7(11-12)9(14)15-2/h3-4,11H,1-2H3.
What are the key properties of methyl 2-methyl-3-oxo-4-(1,3-thiazol-4-yl)-1H-pyrazole-5-carboxylate?
methyl 2-methyl-3-oxo-4-(1,3-thiazol-4-yl)-1H-pyrazole-5-carboxylate has a molecular weight of 239.26 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-oxo-4-(1,3-thiazol-4-yl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 165466179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).