methyl 4-chloro-2-[(1-methylpyrazol-3-yl)amino]-1,3-thiazole-5-carboxylate

C9H9ClN4O2S — CID 79778588

IUPACmethyl 4-chloro-2-[(1-methylpyrazol-3-yl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Nc2ccn(C)n2)nc1Cl
InChIInChI=1S/C9H9ClN4O2S/c1-14-4-3-5(13-14)11-9-12-7(10)6(17-9)8(15)16-2/h3-4H,1-2H3,(H,11,12,13)
InChIKeyOBRFXWXJQDSHRF-UHFFFAOYSA-N
MW272.72 g/mol
LogP2.06
Rot. Bonds3

About methyl 4-chloro-2-[(1-methylpyrazol-3-yl)amino]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[(1-methylpyrazol-3-yl)amino]-1,3-thiazole-5-carboxylate (PubChem CID 79778588) has the molecular formula C9H9ClN4O2S and a molecular weight of 272.72 g/mol. Its IUPAC name is methyl 4-chloro-2-[(1-methylpyrazol-3-yl)amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[(1-methylpyrazol-3-yl)amino]-1,3-thiazole-5-carboxylate
PubChem CID79778588
Molecular FormulaC9H9ClN4O2S
Molecular Weight272.72 g/mol
Exact Mass272.01
IUPAC Namemethyl 4-chloro-2-[(1-methylpyrazol-3-yl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Nc2ccn(C)n2)nc1Cl
InChIInChI=1S/C9H9ClN4O2S/c1-14-4-3-5(13-14)11-9-12-7(10)6(17-9)8(15)16-2/h3-4H,1-2H3,(H,11,12,13)
InChIKeyOBRFXWXJQDSHRF-UHFFFAOYSA-N
XLogP2.06
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.72
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[(1-methylpyrazol-3-yl)amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[(1-methylpyrazol-3-yl)amino]-1,3-thiazole-5-carboxylate (CID 79778588) is methyl 4-chloro-2-[(1-methylpyrazol-3-yl)amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[(1-methylpyrazol-3-yl)amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[(1-methylpyrazol-3-yl)amino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(Nc2ccn(C)n2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[(1-methylpyrazol-3-yl)amino]-1,3-thiazole-5-carboxylate?
The InChIKey is OBRFXWXJQDSHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O2S/c1-14-4-3-5(13-14)11-9-12-7(10)6(17-9)8(15)16-2/h3-4H,1-2H3,(H,11,12,13).
What are the key properties of methyl 4-chloro-2-[(1-methylpyrazol-3-yl)amino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[(1-methylpyrazol-3-yl)amino]-1,3-thiazole-5-carboxylate has a molecular weight of 272.72 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[(1-methylpyrazol-3-yl)amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 79778588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).