methyl (2S)-2-[2-chloro-4-ethyl-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoate

C18H23ClN2O4 — CID 91457448

IUPACmethyl (2S)-2-[2-chloro-4-ethyl-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoate
SMILESCCc1cc(Cl)c(O[C@@H](C)C(=O)OC)cc1Oc1c(C)c(C)nn1C
InChIInChI=1S/C18H23ClN2O4/c1-7-13-8-14(19)16(24-12(4)18(22)23-6)9-15(13)25-17-10(2)11(3)20-21(17)5/h8-9,12H,7H2,1-6H3/t12-/m0/s1
InChIKeyQXAJCWGIKNZTGK-LBPRGKRZSA-N
MW366.85 g/mol
LogP3.99
Rot. Bonds6

About methyl (2S)-2-[2-chloro-4-ethyl-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoate

methyl (2S)-2-[2-chloro-4-ethyl-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoate (PubChem CID 91457448) has the molecular formula C18H23ClN2O4 and a molecular weight of 366.85 g/mol. Its IUPAC name is methyl (2S)-2-[2-chloro-4-ethyl-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-chloro-4-ethyl-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoate
PubChem CID91457448
Molecular FormulaC18H23ClN2O4
Molecular Weight366.85 g/mol
Exact Mass366.13
IUPAC Namemethyl (2S)-2-[2-chloro-4-ethyl-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoate
SMILESCCc1cc(Cl)c(O[C@@H](C)C(=O)OC)cc1Oc1c(C)c(C)nn1C
InChIInChI=1S/C18H23ClN2O4/c1-7-13-8-14(19)16(24-12(4)18(22)23-6)9-15(13)25-17-10(2)11(3)20-21(17)5/h8-9,12H,7H2,1-6H3/t12-/m0/s1
InChIKeyQXAJCWGIKNZTGK-LBPRGKRZSA-N
XLogP3.99
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-[2,4-dichloro-5-[4-(hydroxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate
CID 86638263
methyl (2S)-2-[2,4-dichloro-5-[4-(hydrazinecarbonyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate
CID 86638269
methyl (2S)-2-[2,4-dichloro-5-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate
CID 91505394
(2S)-2-[4-chloro-2-(hydroxymethyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid
CID 68709337
(2S)-2-[2-chloro-4-methyl-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid
CID 68713000
methyl (2S)-2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]propanoate
CID 86638231
methyl (2S)-2-[2,4-dichloro-5-(4-cyano-1,3-dimethylpyrazol-5-yl)oxyphenoxy]propanoate
CID 86638232
(2S)-2-[2,4-dichloro-5-(3-ethoxycarbonyl-1,4-dimethylpyrazol-5-yl)oxyphenoxy]propanoic acid
CID 68714005
(2S)-2-[2-chloro-4-[(E)-methoxyiminomethyl]-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid
CID 87545655
(2S)-2-[4-chloro-2-(3-methylsulfonylpropyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid
CID 68711597
methyl (2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrazol-5-yl]oxyphenoxy]propanoate
CID 91280886
(2S)-2-[2,4-dichloro-5-[4-(hydrazinecarbonyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
CID 68711592

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-chloro-4-ethyl-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoate?
The IUPAC name of methyl (2S)-2-[2-chloro-4-ethyl-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoate (CID 91457448) is methyl (2S)-2-[2-chloro-4-ethyl-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoate.
What is the SMILES notation for methyl (2S)-2-[2-chloro-4-ethyl-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoate?
The canonical SMILES for methyl (2S)-2-[2-chloro-4-ethyl-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoate is CCc1cc(Cl)c(O[C@@H](C)C(=O)OC)cc1Oc1c(C)c(C)nn1C.
What is the InChIKey of methyl (2S)-2-[2-chloro-4-ethyl-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoate?
The InChIKey is QXAJCWGIKNZTGK-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23ClN2O4/c1-7-13-8-14(19)16(24-12(4)18(22)23-6)9-15(13)25-17-10(2)11(3)20-21(17)5/h8-9,12H,7H2,1-6H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[2-chloro-4-ethyl-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoate?
methyl (2S)-2-[2-chloro-4-ethyl-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoate has a molecular weight of 366.85 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-chloro-4-ethyl-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoate is sourced from PubChem (CID 91457448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).