(2R)-2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylphenoxy]propanoic acid

C15H14Cl2N2O4S — CID 87544745

IUPAC(2R)-2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylphenoxy]propanoic acid
SMILESCc1nn(C)c(Sc2cc(O[C@H](C)C(=O)O)c(Cl)cc2Cl)c1C=O
InChIInChI=1S/C15H14Cl2N2O4S/c1-7-9(6-20)14(19(3)18-7)24-13-5-12(10(16)4-11(13)17)23-8(2)15(21)22/h4-6,8H,1-3H3,(H,21,22)/t8-/m1/s1
InChIKeyAVHDACOVUCQFCN-MRVPVSSYSA-N
MW389.26 g/mol
LogP3.85
Rot. Bonds6

About (2R)-2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylphenoxy]propanoic acid

(2R)-2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylphenoxy]propanoic acid (PubChem CID 87544745) has the molecular formula C15H14Cl2N2O4S and a molecular weight of 389.26 g/mol. Its IUPAC name is (2R)-2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylphenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylphenoxy]propanoic acid
PubChem CID87544745
Molecular FormulaC15H14Cl2N2O4S
Molecular Weight389.26 g/mol
Exact Mass388.01
IUPAC Name(2R)-2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylphenoxy]propanoic acid
SMILESCc1nn(C)c(Sc2cc(O[C@H](C)C(=O)O)c(Cl)cc2Cl)c1C=O
InChIInChI=1S/C15H14Cl2N2O4S/c1-7-9(6-20)14(19(3)18-7)24-13-5-12(10(16)4-11(13)17)23-8(2)15(21)22/h4-6,8H,1-3H3,(H,21,22)/t8-/m1/s1
InChIKeyAVHDACOVUCQFCN-MRVPVSSYSA-N
XLogP3.85
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.26
LogP ≤ 53.85
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 (2R)-2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylphenoxy]propanoic acid?
The IUPAC name of (2R)-2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylphenoxy]propanoic acid (CID 87544745) is (2R)-2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylphenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylphenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylphenoxy]propanoic acid is Cc1nn(C)c(Sc2cc(O[C@H](C)C(=O)O)c(Cl)cc2Cl)c1C=O.
What is the InChIKey of (2R)-2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylphenoxy]propanoic acid?
The InChIKey is AVHDACOVUCQFCN-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H14Cl2N2O4S/c1-7-9(6-20)14(19(3)18-7)24-13-5-12(10(16)4-11(13)17)23-8(2)15(21)22/h4-6,8H,1-3H3,(H,21,22)/t8-/m1/s1.
What are the key properties of (2R)-2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylphenoxy]propanoic acid?
(2R)-2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylphenoxy]propanoic acid has a molecular weight of 389.26 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylphenoxy]propanoic acid is sourced from PubChem (CID 87544745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).