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

C9H9N3O2S — CID 90383280

IUPACmethyl 1-methyl-4-(1,3-thiazol-2-yl)pyrazole-5-carboxylate
SMILESCOC(=O)c1c(-c2nccs2)cnn1C
InChIInChI=1S/C9H9N3O2S/c1-12-7(9(13)14-2)6(5-11-12)8-10-3-4-15-8/h3-5H,1-2H3
InChIKeyWQTCMQVXCCZRAP-UHFFFAOYSA-N
MW223.26 g/mol
LogP1.33
Rot. Bonds2

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

methyl 1-methyl-4-(1,3-thiazol-2-yl)pyrazole-5-carboxylate (PubChem CID 90383280) has the molecular formula C9H9N3O2S and a molecular weight of 223.26 g/mol. Its IUPAC name is methyl 1-methyl-4-(1,3-thiazol-2-yl)pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-(1,3-thiazol-2-yl)pyrazole-5-carboxylate
PubChem CID90383280
Molecular FormulaC9H9N3O2S
Molecular Weight223.26 g/mol
Exact Mass223.04
IUPAC Namemethyl 1-methyl-4-(1,3-thiazol-2-yl)pyrazole-5-carboxylate
SMILESCOC(=O)c1c(-c2nccs2)cnn1C
InChIInChI=1S/C9H9N3O2S/c1-12-7(9(13)14-2)6(5-11-12)8-10-3-4-15-8/h3-5H,1-2H3
InChIKeyWQTCMQVXCCZRAP-UHFFFAOYSA-N
XLogP1.33
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-(1,3-thiazol-2-yl)pyrazole-5-carboxylate?
The IUPAC name of methyl 1-methyl-4-(1,3-thiazol-2-yl)pyrazole-5-carboxylate (CID 90383280) is methyl 1-methyl-4-(1,3-thiazol-2-yl)pyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-(1,3-thiazol-2-yl)pyrazole-5-carboxylate?
The canonical SMILES for methyl 1-methyl-4-(1,3-thiazol-2-yl)pyrazole-5-carboxylate is COC(=O)c1c(-c2nccs2)cnn1C.
What is the InChIKey of methyl 1-methyl-4-(1,3-thiazol-2-yl)pyrazole-5-carboxylate?
The InChIKey is WQTCMQVXCCZRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S/c1-12-7(9(13)14-2)6(5-11-12)8-10-3-4-15-8/h3-5H,1-2H3.
What are the key properties of methyl 1-methyl-4-(1,3-thiazol-2-yl)pyrazole-5-carboxylate?
methyl 1-methyl-4-(1,3-thiazol-2-yl)pyrazole-5-carboxylate has a molecular weight of 223.26 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-(1,3-thiazol-2-yl)pyrazole-5-carboxylate is sourced from PubChem (CID 90383280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).