2-tert-butyl-5-(4-chlorophenyl)-1H-pyrazol-3-one

C13H15ClN2O — CID 54508667

IUPAC2-tert-butyl-5-(4-chlorophenyl)-1H-pyrazol-3-one
SMILESCC(C)(C)n1[nH]c(-c2ccc(Cl)cc2)cc1=O
InChIInChI=1S/C13H15ClN2O/c1-13(2,3)16-12(17)8-11(15-16)9-4-6-10(14)7-5-9/h4-8,15H,1-3H3
InChIKeyYHOAHMFVPGZHEG-UHFFFAOYSA-N
MW250.73 g/mol
LogP3.25
Rot. Bonds1

About 2-tert-butyl-5-(4-chlorophenyl)-1H-pyrazol-3-one

2-tert-butyl-5-(4-chlorophenyl)-1H-pyrazol-3-one (PubChem CID 54508667) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 2-tert-butyl-5-(4-chlorophenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-5-(4-chlorophenyl)-1H-pyrazol-3-one
PubChem CID54508667
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name2-tert-butyl-5-(4-chlorophenyl)-1H-pyrazol-3-one
SMILESCC(C)(C)n1[nH]c(-c2ccc(Cl)cc2)cc1=O
InChIInChI=1S/C13H15ClN2O/c1-13(2,3)16-12(17)8-11(15-16)9-4-6-10(14)7-5-9/h4-8,15H,1-3H3
InChIKeyYHOAHMFVPGZHEG-UHFFFAOYSA-N
XLogP3.25
TPSA37.79 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 ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-Chlorophenyl)-6-ethyl-5-methylpyrazolo[1,5-a]pyrimidin-7(1h)-one
CID 761950
3-(3,4-Dichlorophenyl)-1H-pyrazol-5-ol
CID 598633
3-(4-Chlorophenyl)-1H-pyrazol-5-ol
CID 606590
2-(4-Chloro-phenyl)-5-propyl-pyrazolo[1,5-a]pyrimidin-7-ol
CID 793394
2-(4-Chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-ol
CID 819028
5-[(3-Chlorophenyl)methyl]-1,2-dihydropyrazol-3-one
CID 464239
4-{[(4-chlorobenzyl)amino]methylene}-5-methyl-2,4-dihydro-3H-pyrazol-3-one
CID 3567577
3-(2-chlorophenyl)-1H-pyrazol-5-ol
CID 705264
5-(4-Chloro-phenyl)-2-methyl-2H-pyrazol-3-ol
CID 23150870
4-chloro-N-(4-cyano-3-ethyl-2-methylidene-5-oxopyrrol-1-yl)benzamide
CID 52949841
4-(4-Chlorophenyl)-3-methyl-5-methylidenepyrrol-2-one
CID 155560009
5-[(4-Chlorophenyl)methyl]-4-propyl-1,2-dihydropyrazol-3-one
CID 172437933

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(4-chlorophenyl)-1H-pyrazol-3-one?
The IUPAC name of 2-tert-butyl-5-(4-chlorophenyl)-1H-pyrazol-3-one (CID 54508667) is 2-tert-butyl-5-(4-chlorophenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-tert-butyl-5-(4-chlorophenyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-tert-butyl-5-(4-chlorophenyl)-1H-pyrazol-3-one is CC(C)(C)n1[nH]c(-c2ccc(Cl)cc2)cc1=O.
What is the InChIKey of 2-tert-butyl-5-(4-chlorophenyl)-1H-pyrazol-3-one?
The InChIKey is YHOAHMFVPGZHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-13(2,3)16-12(17)8-11(15-16)9-4-6-10(14)7-5-9/h4-8,15H,1-3H3.
What are the key properties of 2-tert-butyl-5-(4-chlorophenyl)-1H-pyrazol-3-one?
2-tert-butyl-5-(4-chlorophenyl)-1H-pyrazol-3-one has a molecular weight of 250.73 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(4-chlorophenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 54508667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).