5-(4-methoxyphenyl)-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazole-2-carbonyl chloride

C15H16ClN3O4 — CID 167170830

IUPAC5-(4-methoxyphenyl)-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazole-2-carbonyl chloride
SMILESCOc1ccc(C2=NN(C(=O)Cl)CC2N2CCOCC2=O)cc1
InChIInChI=1S/C15H16ClN3O4/c1-22-11-4-2-10(3-5-11)14-12(8-19(17-14)15(16)21)18-6-7-23-9-13(18)20/h2-5,12H,6-9H2,1H3
InChIKeyANYQXBOURYDRNI-UHFFFAOYSA-N
MW337.76 g/mol
LogP1.30
Rot. Bonds3

About 5-(4-methoxyphenyl)-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazole-2-carbonyl chloride

5-(4-methoxyphenyl)-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazole-2-carbonyl chloride (PubChem CID 167170830) has the molecular formula C15H16ClN3O4 and a molecular weight of 337.76 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazole-2-carbonyl chloride.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazole-2-carbonyl chloride
PubChem CID167170830
Molecular FormulaC15H16ClN3O4
Molecular Weight337.76 g/mol
Exact Mass337.08
IUPAC Name5-(4-methoxyphenyl)-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazole-2-carbonyl chloride
SMILESCOc1ccc(C2=NN(C(=O)Cl)CC2N2CCOCC2=O)cc1
InChIInChI=1S/C15H16ClN3O4/c1-22-11-4-2-10(3-5-11)14-12(8-19(17-14)15(16)21)18-6-7-23-9-13(18)20/h2-5,12H,6-9H2,1H3
InChIKeyANYQXBOURYDRNI-UHFFFAOYSA-N
XLogP1.30
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 51.30
H-Bond Donors ≤ 50
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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Related Compounds

5-(4-methylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carbonyl chloride
CID 167170730
4-(4-methyl-2-oxopiperazin-1-yl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl chloride
CID 167170749
(4R)-5-(4-methylphenyl)-4-(3-oxomorpholin-4-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrazole-2-carboxamide
CID 156783160
5-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-2-carbothioamide
CID 46946667
[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]-morpholin-4-ylmethanone
CID 11742058
methyl (2S)-1-(4-methoxyphenyl)aziridine-2-carboxylate
CID 102355680
[4-(4-methoxyphenyl)phenyl]-morpholin-4-ylmethanone
CID 3530238
(4S)-N-[(1R)-1-(5,6-difluoro-3-pyridinyl)ethyl]-5-(4-methylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carboxamide
CID 155673431
3-(4-methoxyphenyl)-N-morpholin-4-ylprop-2-enamide
CID 5104066
(E)-3-(4-methoxyphenyl)-N-morpholin-4-ylprop-2-enamide
CID 6271180
(2R)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-propylpyrrolidine-1-carboxamide
CID 95057870
N-cyclopropyl-2-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetamide
CID 15996433

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazole-2-carbonyl chloride?
The IUPAC name of 5-(4-methoxyphenyl)-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazole-2-carbonyl chloride (CID 167170830) is 5-(4-methoxyphenyl)-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazole-2-carbonyl chloride.
What is the SMILES notation for 5-(4-methoxyphenyl)-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazole-2-carbonyl chloride?
The canonical SMILES for 5-(4-methoxyphenyl)-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazole-2-carbonyl chloride is COc1ccc(C2=NN(C(=O)Cl)CC2N2CCOCC2=O)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazole-2-carbonyl chloride?
The InChIKey is ANYQXBOURYDRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O4/c1-22-11-4-2-10(3-5-11)14-12(8-19(17-14)15(16)21)18-6-7-23-9-13(18)20/h2-5,12H,6-9H2,1H3.
What are the key properties of 5-(4-methoxyphenyl)-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazole-2-carbonyl chloride?
5-(4-methoxyphenyl)-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazole-2-carbonyl chloride has a molecular weight of 337.76 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazole-2-carbonyl chloride is sourced from PubChem (CID 167170830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).