4-tert-butyl-3-(4-chlorophenyl)-1,4-dihydropyrazol-5-one

C13H15ClN2O — CID 67712107

IUPAC4-tert-butyl-3-(4-chlorophenyl)-1,4-dihydropyrazol-5-one
SMILESCC(C)(C)C1C(=O)NN=C1c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClN2O/c1-13(2,3)10-11(15-16-12(10)17)8-4-6-9(14)7-5-8/h4-7,10H,1-3H3,(H,16,17)
InChIKeyZIUMPSCRONGVNE-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.84
Rot. Bonds1

About 4-tert-butyl-3-(4-chlorophenyl)-1,4-dihydropyrazol-5-one

4-tert-butyl-3-(4-chlorophenyl)-1,4-dihydropyrazol-5-one (PubChem CID 67712107) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 4-tert-butyl-3-(4-chlorophenyl)-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name4-tert-butyl-3-(4-chlorophenyl)-1,4-dihydropyrazol-5-one
PubChem CID67712107
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name4-tert-butyl-3-(4-chlorophenyl)-1,4-dihydropyrazol-5-one
SMILESCC(C)(C)C1C(=O)NN=C1c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClN2O/c1-13(2,3)10-11(15-16-12(10)17)8-4-6-9(14)7-5-8/h4-7,10H,1-3H3,(H,16,17)
InChIKeyZIUMPSCRONGVNE-UHFFFAOYSA-N
XLogP2.84
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chlorophenyl)-4-propyl-1,4-dihydropyrazol-5-one
CID 67712168
4-[4-(4-chlorophenoxy)phenyl]-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one
CID 20569961
(5R)-3-(4-chlorophenyl)-5-(4-methylphenyl)-4,5-dihydro-1H-pyridazin-6-one
CID 1484007
(5S)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyridazin-6-one
CID 1484016
(5R)-3-(4-chlorophenyl)-5-(4-ethylphenyl)-4,5-dihydro-1H-pyridazin-6-one
CID 1484013
5-(3-chlorophenyl)-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one
CID 13365855
(4R)-4-[(4-chlorophenyl)methyl]-3-methyl-1,4-dihydropyrazol-5-one
CID 98044998
3-(4-chlorophenyl)-4-methyl-4H-1,2-oxazol-5-one
CID 130679253
(4-chlorophenyl)-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]carbamothioic S-acid
CID 88735059
(1S,6R)-5-(4-fluorophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 99646259
3-(4-chlorophenyl)-1,4-dihydropyrazol-5-one
CID 4778793
3-bromo-2,2-dimethyl-N-[4-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide
CID 23458535

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(4-chlorophenyl)-1,4-dihydropyrazol-5-one?
The IUPAC name of 4-tert-butyl-3-(4-chlorophenyl)-1,4-dihydropyrazol-5-one (CID 67712107) is 4-tert-butyl-3-(4-chlorophenyl)-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 4-tert-butyl-3-(4-chlorophenyl)-1,4-dihydropyrazol-5-one?
The canonical SMILES for 4-tert-butyl-3-(4-chlorophenyl)-1,4-dihydropyrazol-5-one is CC(C)(C)C1C(=O)NN=C1c1ccc(Cl)cc1.
What is the InChIKey of 4-tert-butyl-3-(4-chlorophenyl)-1,4-dihydropyrazol-5-one?
The InChIKey is ZIUMPSCRONGVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-13(2,3)10-11(15-16-12(10)17)8-4-6-9(14)7-5-8/h4-7,10H,1-3H3,(H,16,17).
What are the key properties of 4-tert-butyl-3-(4-chlorophenyl)-1,4-dihydropyrazol-5-one?
4-tert-butyl-3-(4-chlorophenyl)-1,4-dihydropyrazol-5-one has a molecular weight of 250.73 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(4-chlorophenyl)-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 67712107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).