[(1R)-1-(1,3-thiazol-2-yl)ethyl] 2-ethyl-5-methylpyrazole-3-carboxylate

C12H15N3O2S — CID 96565017

IUPAC[(1R)-1-(1,3-thiazol-2-yl)ethyl] 2-ethyl-5-methylpyrazole-3-carboxylate
SMILESCCn1nc(C)cc1C(=O)O[C@H](C)c1nccs1
InChIInChI=1S/C12H15N3O2S/c1-4-15-10(7-8(2)14-15)12(16)17-9(3)11-13-5-6-18-11/h5-7,9H,4H2,1-3H3/t9-/m1/s1
InChIKeyAULSTHOJYIMHEU-SECBINFHSA-N
MW265.34 g/mol
LogP2.59
Rot. Bonds4

About [(1R)-1-(1,3-thiazol-2-yl)ethyl] 2-ethyl-5-methylpyrazole-3-carboxylate

[(1R)-1-(1,3-thiazol-2-yl)ethyl] 2-ethyl-5-methylpyrazole-3-carboxylate (PubChem CID 96565017) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is [(1R)-1-(1,3-thiazol-2-yl)ethyl] 2-ethyl-5-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[(1R)-1-(1,3-thiazol-2-yl)ethyl] 2-ethyl-5-methylpyrazole-3-carboxylate
PubChem CID96565017
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name[(1R)-1-(1,3-thiazol-2-yl)ethyl] 2-ethyl-5-methylpyrazole-3-carboxylate
SMILESCCn1nc(C)cc1C(=O)O[C@H](C)c1nccs1
InChIInChI=1S/C12H15N3O2S/c1-4-15-10(7-8(2)14-15)12(16)17-9(3)11-13-5-6-18-11/h5-7,9H,4H2,1-3H3/t9-/m1/s1
InChIKeyAULSTHOJYIMHEU-SECBINFHSA-N
XLogP2.59
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-thiazol-2-yl)ethyl 2-ethyl-5-methylpyrazole-3-carboxylate
CID 71982454
1-(1,3-thiazol-2-yl)ethyl 2-ethoxy-6-methylpyridine-3-carboxylate
CID 91652903
1-(1,3-thiazol-2-yl)ethyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 86783540
ethyl 1-ethyl-3-propan-2-ylpyrazole-5-carboxylate
CID 112727118
[(1S)-1-(1,3-thiazol-2-yl)ethyl] 3-cyanobenzoate
CID 96564318
[(1R)-1-(1,3-thiazol-2-yl)ethyl] 2-(5-methylfuran-2-yl)acetate
CID 97246914
2-(3-bromothiophen-2-yl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone
CID 105092870
2-ethyl-5-methyl-N,N-bis(3-methylbutyl)pyrazole-3-carboxamide
CID 60619942
aziridin-1-yl-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 127002241
2-ethyl-5-methyl-N-[1-(4-pyridin-4-ylphenyl)ethyl]pyrazole-3-carboxamide
CID 71983834
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-methoxypropanoic acid
CID 81077130
3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-2-methylbutanoic acid
CID 113415859

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(1,3-thiazol-2-yl)ethyl] 2-ethyl-5-methylpyrazole-3-carboxylate?
The IUPAC name of [(1R)-1-(1,3-thiazol-2-yl)ethyl] 2-ethyl-5-methylpyrazole-3-carboxylate (CID 96565017) is [(1R)-1-(1,3-thiazol-2-yl)ethyl] 2-ethyl-5-methylpyrazole-3-carboxylate.
What is the SMILES notation for [(1R)-1-(1,3-thiazol-2-yl)ethyl] 2-ethyl-5-methylpyrazole-3-carboxylate?
The canonical SMILES for [(1R)-1-(1,3-thiazol-2-yl)ethyl] 2-ethyl-5-methylpyrazole-3-carboxylate is CCn1nc(C)cc1C(=O)O[C@H](C)c1nccs1.
What is the InChIKey of [(1R)-1-(1,3-thiazol-2-yl)ethyl] 2-ethyl-5-methylpyrazole-3-carboxylate?
The InChIKey is AULSTHOJYIMHEU-SECBINFHSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-4-15-10(7-8(2)14-15)12(16)17-9(3)11-13-5-6-18-11/h5-7,9H,4H2,1-3H3/t9-/m1/s1.
What are the key properties of [(1R)-1-(1,3-thiazol-2-yl)ethyl] 2-ethyl-5-methylpyrazole-3-carboxylate?
[(1R)-1-(1,3-thiazol-2-yl)ethyl] 2-ethyl-5-methylpyrazole-3-carboxylate has a molecular weight of 265.34 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(1,3-thiazol-2-yl)ethyl] 2-ethyl-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 96565017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).