5-(4-methylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carbonyl chloride

C14H14ClN3O3 — CID 167170730

IUPAC5-(4-methylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carbonyl chloride
SMILESCc1ccc(C2=NN(C(=O)Cl)CC2N2CCOC2=O)cc1
InChIInChI=1S/C14H14ClN3O3/c1-9-2-4-10(5-3-9)12-11(8-18(16-12)13(15)19)17-6-7-21-14(17)20/h2-5,11H,6-8H2,1H3
InChIKeyACCMEHHMZDCYBO-UHFFFAOYSA-N
MW307.74 g/mol
LogP2.19
Rot. Bonds2

About 5-(4-methylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carbonyl chloride

5-(4-methylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carbonyl chloride (PubChem CID 167170730) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is 5-(4-methylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carbonyl chloride.

Molecular Properties

Compound Name5-(4-methylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carbonyl chloride
PubChem CID167170730
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name5-(4-methylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carbonyl chloride
SMILESCc1ccc(C2=NN(C(=O)Cl)CC2N2CCOC2=O)cc1
InChIInChI=1S/C14H14ClN3O3/c1-9-2-4-10(5-3-9)12-11(8-18(16-12)13(15)19)17-6-7-21-14(17)20/h2-5,11H,6-8H2,1H3
InChIKeyACCMEHHMZDCYBO-UHFFFAOYSA-N
XLogP2.19
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-(4-methyl-2-oxopiperazin-1-yl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl chloride
CID 167170749
(4S)-5-(4-methylphenyl)-N-[1-(5-methylpyrazin-2-yl)ethyl]-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carboxamide
CID 175069127
5-(4-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carboxamide
CID 167170742
(4R)-5-(4-chlorophenyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carboxamide
CID 156783172
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 175077280
(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
5-(4-methoxyphenyl)-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazole-2-carbonyl chloride
CID 167170830
(4S)-5-(5-methyl-2-pyridinyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-N-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydropyrazole-2-carboxamide
CID 170318723
(4R)-N-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-5-(4-methylphenyl)-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazole-2-carboxamide
CID 167170746
(4R)-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-(4-methylphenyl)-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazole-2-carboxamide
CID 170318744
3-[1-(4-methylbenzoyl)piperidin-4-yl]-1,3-oxazolidin-2-one
CID 110710655
(4R)-5-(4-methylphenyl)-4-(3-oxomorpholin-4-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrazole-2-carboxamide
CID 156783160

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carbonyl chloride?
The IUPAC name of 5-(4-methylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carbonyl chloride (CID 167170730) is 5-(4-methylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carbonyl chloride.
What is the SMILES notation for 5-(4-methylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carbonyl chloride?
The canonical SMILES for 5-(4-methylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carbonyl chloride is Cc1ccc(C2=NN(C(=O)Cl)CC2N2CCOC2=O)cc1.
What is the InChIKey of 5-(4-methylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carbonyl chloride?
The InChIKey is ACCMEHHMZDCYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-9-2-4-10(5-3-9)12-11(8-18(16-12)13(15)19)17-6-7-21-14(17)20/h2-5,11H,6-8H2,1H3.
What are the key properties of 5-(4-methylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carbonyl chloride?
5-(4-methylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carbonyl chloride has a molecular weight of 307.74 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carbonyl chloride is sourced from PubChem (CID 167170730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).