4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one

C23H25ClN2O4 — CID 159223839

IUPAC4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one
SMILESCc1cc(CCC(=O)Cc2ccc(C(O)(CO)CO)cc2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C23H25ClN2O4/c1-16-11-21(26(25-16)20-4-2-3-19(24)13-20)9-10-22(29)12-17-5-7-18(8-6-17)23(30,14-27)15-28/h2-8,11,13,27-28,30H,9-10,12,14-15H2,1H3
InChIKeyZVUNZOQCJBLJHM-UHFFFAOYSA-N
MW428.92 g/mol
LogP2.75
Rot. Bonds9

About 4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one

4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one (PubChem CID 159223839) has the molecular formula C23H25ClN2O4 and a molecular weight of 428.92 g/mol. Its IUPAC name is 4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one.

Molecular Properties

Compound Name4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one
PubChem CID159223839
Molecular FormulaC23H25ClN2O4
Molecular Weight428.92 g/mol
Exact Mass428.15
IUPAC Name4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one
SMILESCc1cc(CCC(=O)Cc2ccc(C(O)(CO)CO)cc2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C23H25ClN2O4/c1-16-11-21(26(25-16)20-4-2-3-19(24)13-20)9-10-22(29)12-17-5-7-18(8-6-17)23(30,14-27)15-28/h2-8,11,13,27-28,30H,9-10,12,14-15H2,1H3
InChIKeyZVUNZOQCJBLJHM-UHFFFAOYSA-N
XLogP2.75
TPSA95.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]pyridine-2-carboxamide
CID 162182267
4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate
CID 159499723
tert-butyl N-[[5-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate
CID 159639033
1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-(2-hydroxyethyl)phenyl]pentan-3-one
CID 158798054
2-(4-aminophenyl)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]acetamide
CID 110452122
4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one
CID 158339331
2-(3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid
CID 75355715
2-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-N-(4-chlorophenyl)sulfonylacetamide
CID 11517452
N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-(methylsulfanylmethyl)benzamide
CID 55480086
[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methylcarbamic acid
CID 67498571
N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(2-fluorophenyl)propanamide
CID 55480987
2-amino-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]acetamide
CID 110459429

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one?
The IUPAC name of 4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one (CID 159223839) is 4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one.
What is the SMILES notation for 4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one?
The canonical SMILES for 4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one is Cc1cc(CCC(=O)Cc2ccc(C(O)(CO)CO)cc2)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of 4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one?
The InChIKey is ZVUNZOQCJBLJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O4/c1-16-11-21(26(25-16)20-4-2-3-19(24)13-20)9-10-22(29)12-17-5-7-18(8-6-17)23(30,14-27)15-28/h2-8,11,13,27-28,30H,9-10,12,14-15H2,1H3.
What are the key properties of 4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one?
4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one has a molecular weight of 428.92 g/mol, XLogP of 2.75, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one is sourced from PubChem (CID 159223839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).