5-[4-(hydroxymethyl)phenyl]-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazole-2-carbonyl chloride

C15H16ClN3O4 — CID 170369336

IUPAC5-[4-(hydroxymethyl)phenyl]-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazole-2-carbonyl chloride
SMILESO=C(Cl)N1CC(N2CCOCC2=O)C(c2ccc(CO)cc2)=N1
InChIInChI=1S/C15H16ClN3O4/c16-15(22)19-7-12(18-5-6-23-9-13(18)21)14(17-19)11-3-1-10(8-20)2-4-11/h1-4,12,20H,5-9H2
InChIKeyDITXAMXVXGOFNJ-UHFFFAOYSA-N
MW337.76 g/mol
LogP0.78
Rot. Bonds3

About 5-[4-(hydroxymethyl)phenyl]-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazole-2-carbonyl chloride

5-[4-(hydroxymethyl)phenyl]-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazole-2-carbonyl chloride (PubChem CID 170369336) has the molecular formula C15H16ClN3O4 and a molecular weight of 337.76 g/mol. Its IUPAC name is 5-[4-(hydroxymethyl)phenyl]-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazole-2-carbonyl chloride.

Molecular Properties

Compound Name5-[4-(hydroxymethyl)phenyl]-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazole-2-carbonyl chloride
PubChem CID170369336
Molecular FormulaC15H16ClN3O4
Molecular Weight337.76 g/mol
Exact Mass337.08
IUPAC Name5-[4-(hydroxymethyl)phenyl]-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazole-2-carbonyl chloride
SMILESO=C(Cl)N1CC(N2CCOCC2=O)C(c2ccc(CO)cc2)=N1
InChIInChI=1S/C15H16ClN3O4/c16-15(22)19-7-12(18-5-6-23-9-13(18)21)14(17-19)11-3-1-10(8-20)2-4-11/h1-4,12,20H,5-9H2
InChIKeyDITXAMXVXGOFNJ-UHFFFAOYSA-N
XLogP0.78
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(hydroxymethyl)phenyl]-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazole-2-carbonyl chloride?
The IUPAC name of 5-[4-(hydroxymethyl)phenyl]-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazole-2-carbonyl chloride (CID 170369336) is 5-[4-(hydroxymethyl)phenyl]-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazole-2-carbonyl chloride.
What is the SMILES notation for 5-[4-(hydroxymethyl)phenyl]-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazole-2-carbonyl chloride?
The canonical SMILES for 5-[4-(hydroxymethyl)phenyl]-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazole-2-carbonyl chloride is O=C(Cl)N1CC(N2CCOCC2=O)C(c2ccc(CO)cc2)=N1.
What is the InChIKey of 5-[4-(hydroxymethyl)phenyl]-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazole-2-carbonyl chloride?
The InChIKey is DITXAMXVXGOFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O4/c16-15(22)19-7-12(18-5-6-23-9-13(18)21)14(17-19)11-3-1-10(8-20)2-4-11/h1-4,12,20H,5-9H2.
What are the key properties of 5-[4-(hydroxymethyl)phenyl]-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazole-2-carbonyl chloride?
5-[4-(hydroxymethyl)phenyl]-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazole-2-carbonyl chloride has a molecular weight of 337.76 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(hydroxymethyl)phenyl]-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazole-2-carbonyl chloride is sourced from PubChem (CID 170369336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).