(2S)-2-[2,4-dichloro-5-(4-formyl-1-methyl-3-propylpyrazol-5-yl)oxyphenoxy]propanoic acid

C17H18Cl2N2O5 — CID 87544815

IUPAC(2S)-2-[2,4-dichloro-5-(4-formyl-1-methyl-3-propylpyrazol-5-yl)oxyphenoxy]propanoic acid
SMILESCCCc1nn(C)c(Oc2cc(O[C@@H](C)C(=O)O)c(Cl)cc2Cl)c1C=O
InChIInChI=1S/C17H18Cl2N2O5/c1-4-5-13-10(8-22)16(21(3)20-13)26-15-7-14(11(18)6-12(15)19)25-9(2)17(23)24/h6-9H,4-5H2,1-3H3,(H,23,24)/t9-/m0/s1
InChIKeyUADBUFGKTMFTNK-VIFPVBQESA-N
MW401.25 g/mol
LogP4.14
Rot. Bonds8

About (2S)-2-[2,4-dichloro-5-(4-formyl-1-methyl-3-propylpyrazol-5-yl)oxyphenoxy]propanoic acid

(2S)-2-[2,4-dichloro-5-(4-formyl-1-methyl-3-propylpyrazol-5-yl)oxyphenoxy]propanoic acid (PubChem CID 87544815) has the molecular formula C17H18Cl2N2O5 and a molecular weight of 401.25 g/mol. Its IUPAC name is (2S)-2-[2,4-dichloro-5-(4-formyl-1-methyl-3-propylpyrazol-5-yl)oxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2,4-dichloro-5-(4-formyl-1-methyl-3-propylpyrazol-5-yl)oxyphenoxy]propanoic acid
PubChem CID87544815
Molecular FormulaC17H18Cl2N2O5
Molecular Weight401.25 g/mol
Exact Mass400.06
IUPAC Name(2S)-2-[2,4-dichloro-5-(4-formyl-1-methyl-3-propylpyrazol-5-yl)oxyphenoxy]propanoic acid
SMILESCCCc1nn(C)c(Oc2cc(O[C@@H](C)C(=O)O)c(Cl)cc2Cl)c1C=O
InChIInChI=1S/C17H18Cl2N2O5/c1-4-5-13-10(8-22)16(21(3)20-13)26-15-7-14(11(18)6-12(15)19)25-9(2)17(23)24/h6-9H,4-5H2,1-3H3,(H,23,24)/t9-/m0/s1
InChIKeyUADBUFGKTMFTNK-VIFPVBQESA-N
XLogP4.14
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,4-dichloro-5-(4-formyl-1-methyl-3-propylpyrazol-5-yl)oxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2,4-dichloro-5-(4-formyl-1-methyl-3-propylpyrazol-5-yl)oxyphenoxy]propanoic acid (CID 87544815) is (2S)-2-[2,4-dichloro-5-(4-formyl-1-methyl-3-propylpyrazol-5-yl)oxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2,4-dichloro-5-(4-formyl-1-methyl-3-propylpyrazol-5-yl)oxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2,4-dichloro-5-(4-formyl-1-methyl-3-propylpyrazol-5-yl)oxyphenoxy]propanoic acid is CCCc1nn(C)c(Oc2cc(O[C@@H](C)C(=O)O)c(Cl)cc2Cl)c1C=O.
What is the InChIKey of (2S)-2-[2,4-dichloro-5-(4-formyl-1-methyl-3-propylpyrazol-5-yl)oxyphenoxy]propanoic acid?
The InChIKey is UADBUFGKTMFTNK-VIFPVBQESA-N. The full InChI is InChI=1S/C17H18Cl2N2O5/c1-4-5-13-10(8-22)16(21(3)20-13)26-15-7-14(11(18)6-12(15)19)25-9(2)17(23)24/h6-9H,4-5H2,1-3H3,(H,23,24)/t9-/m0/s1.
What are the key properties of (2S)-2-[2,4-dichloro-5-(4-formyl-1-methyl-3-propylpyrazol-5-yl)oxyphenoxy]propanoic acid?
(2S)-2-[2,4-dichloro-5-(4-formyl-1-methyl-3-propylpyrazol-5-yl)oxyphenoxy]propanoic acid has a molecular weight of 401.25 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2,4-dichloro-5-(4-formyl-1-methyl-3-propylpyrazol-5-yl)oxyphenoxy]propanoic acid is sourced from PubChem (CID 87544815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).