methyl 2-[[3-(2-chlorophenyl)-1-methylpyrazole-5-carbonyl]amino]-5-ethyl-1,3-thiazole-4-carboxylate

C18H17ClN4O3S — CID 90489452

IUPACmethyl 2-[[3-(2-chlorophenyl)-1-methylpyrazole-5-carbonyl]amino]-5-ethyl-1,3-thiazole-4-carboxylate
SMILESCCc1sc(NC(=O)c2cc(-c3ccccc3Cl)nn2C)nc1C(=O)OC
InChIInChI=1S/C18H17ClN4O3S/c1-4-14-15(17(25)26-3)20-18(27-14)21-16(24)13-9-12(22-23(13)2)10-7-5-6-8-11(10)19/h5-9H,4H2,1-3H3,(H,20,21,24)
InChIKeyFNUMTMZGIILIJW-UHFFFAOYSA-N
MW404.88 g/mol
LogP3.80
Rot. Bonds5

About methyl 2-[[3-(2-chlorophenyl)-1-methylpyrazole-5-carbonyl]amino]-5-ethyl-1,3-thiazole-4-carboxylate

methyl 2-[[3-(2-chlorophenyl)-1-methylpyrazole-5-carbonyl]amino]-5-ethyl-1,3-thiazole-4-carboxylate (PubChem CID 90489452) has the molecular formula C18H17ClN4O3S and a molecular weight of 404.88 g/mol. Its IUPAC name is methyl 2-[[3-(2-chlorophenyl)-1-methylpyrazole-5-carbonyl]amino]-5-ethyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-(2-chlorophenyl)-1-methylpyrazole-5-carbonyl]amino]-5-ethyl-1,3-thiazole-4-carboxylate
PubChem CID90489452
Molecular FormulaC18H17ClN4O3S
Molecular Weight404.88 g/mol
Exact Mass404.07
IUPAC Namemethyl 2-[[3-(2-chlorophenyl)-1-methylpyrazole-5-carbonyl]amino]-5-ethyl-1,3-thiazole-4-carboxylate
SMILESCCc1sc(NC(=O)c2cc(-c3ccccc3Cl)nn2C)nc1C(=O)OC
InChIInChI=1S/C18H17ClN4O3S/c1-4-14-15(17(25)26-3)20-18(27-14)21-16(24)13-9-12(22-23(13)2)10-7-5-6-8-11(10)19/h5-9H,4H2,1-3H3,(H,20,21,24)
InChIKeyFNUMTMZGIILIJW-UHFFFAOYSA-N
XLogP3.80
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(2-chlorophenyl)-1-methylpyrazole-5-carbonyl]amino]-5-ethyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[3-(2-chlorophenyl)-1-methylpyrazole-5-carbonyl]amino]-5-ethyl-1,3-thiazole-4-carboxylate (CID 90489452) is methyl 2-[[3-(2-chlorophenyl)-1-methylpyrazole-5-carbonyl]amino]-5-ethyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[3-(2-chlorophenyl)-1-methylpyrazole-5-carbonyl]amino]-5-ethyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[3-(2-chlorophenyl)-1-methylpyrazole-5-carbonyl]amino]-5-ethyl-1,3-thiazole-4-carboxylate is CCc1sc(NC(=O)c2cc(-c3ccccc3Cl)nn2C)nc1C(=O)OC.
What is the InChIKey of methyl 2-[[3-(2-chlorophenyl)-1-methylpyrazole-5-carbonyl]amino]-5-ethyl-1,3-thiazole-4-carboxylate?
The InChIKey is FNUMTMZGIILIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3S/c1-4-14-15(17(25)26-3)20-18(27-14)21-16(24)13-9-12(22-23(13)2)10-7-5-6-8-11(10)19/h5-9H,4H2,1-3H3,(H,20,21,24).
What are the key properties of methyl 2-[[3-(2-chlorophenyl)-1-methylpyrazole-5-carbonyl]amino]-5-ethyl-1,3-thiazole-4-carboxylate?
methyl 2-[[3-(2-chlorophenyl)-1-methylpyrazole-5-carbonyl]amino]-5-ethyl-1,3-thiazole-4-carboxylate has a molecular weight of 404.88 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(2-chlorophenyl)-1-methylpyrazole-5-carbonyl]amino]-5-ethyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 90489452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).