4-(4-methyl-2-oxopiperazin-1-yl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl chloride

C16H19ClN4O2 — CID 167170749

IUPAC4-(4-methyl-2-oxopiperazin-1-yl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl chloride
SMILESCc1ccc(C2=NN(C(=O)Cl)CC2N2CCN(C)CC2=O)cc1
InChIInChI=1S/C16H19ClN4O2/c1-11-3-5-12(6-4-11)15-13(9-21(18-15)16(17)23)20-8-7-19(2)10-14(20)22/h3-6,13H,7-10H2,1-2H3
InChIKeyNDHJAFOHWFGJPQ-UHFFFAOYSA-N
MW334.81 g/mol
LogP1.52
Rot. Bonds2

About 4-(4-methyl-2-oxopiperazin-1-yl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl chloride

4-(4-methyl-2-oxopiperazin-1-yl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl chloride (PubChem CID 167170749) has the molecular formula C16H19ClN4O2 and a molecular weight of 334.81 g/mol. Its IUPAC name is 4-(4-methyl-2-oxopiperazin-1-yl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl chloride.

Molecular Properties

Compound Name4-(4-methyl-2-oxopiperazin-1-yl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl chloride
PubChem CID167170749
Molecular FormulaC16H19ClN4O2
Molecular Weight334.81 g/mol
Exact Mass334.12
IUPAC Name4-(4-methyl-2-oxopiperazin-1-yl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl chloride
SMILESCc1ccc(C2=NN(C(=O)Cl)CC2N2CCN(C)CC2=O)cc1
InChIInChI=1S/C16H19ClN4O2/c1-11-3-5-12(6-4-11)15-13(9-21(18-15)16(17)23)20-8-7-19(2)10-14(20)22/h3-6,13H,7-10H2,1-2H3
InChIKeyNDHJAFOHWFGJPQ-UHFFFAOYSA-N
XLogP1.52
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 51.52
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

5-(4-methylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carbonyl chloride
CID 167170730
5-(4-methoxyphenyl)-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazole-2-carbonyl chloride
CID 167170830
5-[4-(hydroxymethyl)phenyl]-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazole-2-carbonyl chloride
CID 170369336
5-(4-chlorophenyl)-N'-hydroxy-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
CID 87896783
(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
(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)-4-(3-acetyl-2-oxoimidazolidin-1-yl)-5-(4-methylphenyl)-N-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydropyrazole-2-carboxamide
CID 170318738
1-[5-(4-chlorophenyl)-2-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydropyrazol-4-yl]pyrrolidin-2-one
CID 142988542
(4R)-5-(4-methylphenyl)-4-(3-oxomorpholin-4-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrazole-2-carboxamide
CID 156783160
(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
(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-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 18980924

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-2-oxopiperazin-1-yl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl chloride?
The IUPAC name of 4-(4-methyl-2-oxopiperazin-1-yl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl chloride (CID 167170749) is 4-(4-methyl-2-oxopiperazin-1-yl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl chloride.
What is the SMILES notation for 4-(4-methyl-2-oxopiperazin-1-yl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl chloride?
The canonical SMILES for 4-(4-methyl-2-oxopiperazin-1-yl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl chloride is Cc1ccc(C2=NN(C(=O)Cl)CC2N2CCN(C)CC2=O)cc1.
What is the InChIKey of 4-(4-methyl-2-oxopiperazin-1-yl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl chloride?
The InChIKey is NDHJAFOHWFGJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2/c1-11-3-5-12(6-4-11)15-13(9-21(18-15)16(17)23)20-8-7-19(2)10-14(20)22/h3-6,13H,7-10H2,1-2H3.
What are the key properties of 4-(4-methyl-2-oxopiperazin-1-yl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl chloride?
4-(4-methyl-2-oxopiperazin-1-yl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl chloride has a molecular weight of 334.81 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-2-oxopiperazin-1-yl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl chloride is sourced from PubChem (CID 167170749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).