methyl (2S)-2-[2,4-dichloro-5-[4-(hydrazinecarbonyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate

C16H18Cl2N4O5 — CID 86638269

IUPACmethyl (2S)-2-[2,4-dichloro-5-[4-(hydrazinecarbonyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1cc(Oc2c(C(=O)NN)c(C)nn2C)c(Cl)cc1Cl
InChIInChI=1S/C16H18Cl2N4O5/c1-7-13(14(23)20-19)15(22(3)21-7)27-12-6-11(9(17)5-10(12)18)26-8(2)16(24)25-4/h5-6,8H,19H2,1-4H3,(H,20,23)/t8-/m0/s1
InChIKeyHJWOCIDXACIBSO-QMMMGPOBSA-N
MW417.25 g/mol
LogP2.37
Rot. Bonds6

About methyl (2S)-2-[2,4-dichloro-5-[4-(hydrazinecarbonyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate

methyl (2S)-2-[2,4-dichloro-5-[4-(hydrazinecarbonyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate (PubChem CID 86638269) has the molecular formula C16H18Cl2N4O5 and a molecular weight of 417.25 g/mol. Its IUPAC name is methyl (2S)-2-[2,4-dichloro-5-[4-(hydrazinecarbonyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2,4-dichloro-5-[4-(hydrazinecarbonyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate
PubChem CID86638269
Molecular FormulaC16H18Cl2N4O5
Molecular Weight417.25 g/mol
Exact Mass416.07
IUPAC Namemethyl (2S)-2-[2,4-dichloro-5-[4-(hydrazinecarbonyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1cc(Oc2c(C(=O)NN)c(C)nn2C)c(Cl)cc1Cl
InChIInChI=1S/C16H18Cl2N4O5/c1-7-13(14(23)20-19)15(22(3)21-7)27-12-6-11(9(17)5-10(12)18)26-8(2)16(24)25-4/h5-6,8H,19H2,1-4H3,(H,20,23)/t8-/m0/s1
InChIKeyHJWOCIDXACIBSO-QMMMGPOBSA-N
XLogP2.37
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.25
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[2,4-dichloro-5-[4-(hydrazinecarbonyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
CID 68711592
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-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate
CID 91505394
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
methyl (2S)-2-[2-chloro-4-ethyl-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoate
CID 91457448
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
methyl (2S)-2-[2,4-dichloro-5-[4-[(4-cyanophenyl)methyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate
CID 90708700
2-[2,4-dichloro-5-[4-(hydroxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
CID 68711653
(2S)-2-[2,4-dichloro-5-(3-ethoxycarbonyl-1,4-dimethylpyrazol-5-yl)oxyphenoxy]propanoic acid
CID 68714005
(2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-sulfamoylethenyl)pyrazol-5-yl]oxyphenoxy]propanoic acid
CID 68708999
(2S)-2-[2,4-dichloro-5-[4-[(E)-methoxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
CID 87545132

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2,4-dichloro-5-[4-(hydrazinecarbonyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate?
The IUPAC name of methyl (2S)-2-[2,4-dichloro-5-[4-(hydrazinecarbonyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate (CID 86638269) is methyl (2S)-2-[2,4-dichloro-5-[4-(hydrazinecarbonyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate.
What is the SMILES notation for methyl (2S)-2-[2,4-dichloro-5-[4-(hydrazinecarbonyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate?
The canonical SMILES for methyl (2S)-2-[2,4-dichloro-5-[4-(hydrazinecarbonyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate is COC(=O)[C@H](C)Oc1cc(Oc2c(C(=O)NN)c(C)nn2C)c(Cl)cc1Cl.
What is the InChIKey of methyl (2S)-2-[2,4-dichloro-5-[4-(hydrazinecarbonyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate?
The InChIKey is HJWOCIDXACIBSO-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H18Cl2N4O5/c1-7-13(14(23)20-19)15(22(3)21-7)27-12-6-11(9(17)5-10(12)18)26-8(2)16(24)25-4/h5-6,8H,19H2,1-4H3,(H,20,23)/t8-/m0/s1.
What are the key properties of methyl (2S)-2-[2,4-dichloro-5-[4-(hydrazinecarbonyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate?
methyl (2S)-2-[2,4-dichloro-5-[4-(hydrazinecarbonyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate has a molecular weight of 417.25 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2,4-dichloro-5-[4-(hydrazinecarbonyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate is sourced from PubChem (CID 86638269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).