2-(4-tert-butylphenyl)-5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-4H-pyrazol-3-one

C18H22N4O — CID 11852791

IUPAC2-(4-tert-butylphenyl)-5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(C(C)(C)C)cc2)C(=O)C1c1cc(C)[nH]n1
InChIInChI=1S/C18H22N4O/c1-11-10-15(20-19-11)16-12(2)21-22(17(16)23)14-8-6-13(7-9-14)18(3,4)5/h6-10,16H,1-5H3,(H,19,20)
InChIKeyCFSZSSWNJROWEI-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.52
Rot. Bonds2

About 2-(4-tert-butylphenyl)-5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-4H-pyrazol-3-one

2-(4-tert-butylphenyl)-5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-4H-pyrazol-3-one (PubChem CID 11852791) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-4H-pyrazol-3-one
PubChem CID11852791
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name2-(4-tert-butylphenyl)-5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(C(C)(C)C)cc2)C(=O)C1c1cc(C)[nH]n1
InChIInChI=1S/C18H22N4O/c1-11-10-15(20-19-11)16-12(2)21-22(17(16)23)14-8-6-13(7-9-14)18(3,4)5/h6-10,16H,1-5H3,(H,19,20)
InChIKeyCFSZSSWNJROWEI-UHFFFAOYSA-N
XLogP3.52
TPSA61.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-2-(4-methylphenyl)-4-(5-methyl-1H-pyrazol-3-yl)-4H-pyrazol-3-one
CID 11852694
2-cyclohexyl-5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-4H-pyrazol-3-one
CID 11853010
4-[3-[4-(1,1-difluoroethyl)phenyl]-1H-1,2,4-triazol-5-yl]-2-[4-(difluoromethoxy)phenyl]-5-methyl-4H-pyrazol-3-one
CID 155721457
4-iodo-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 43835372
4-[2-amino-6-(4-hydroxyphenyl)pyrimidin-4-yl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 171345780
4-(4,5-dimethyltriazol-2-yl)-5-methyl-2-(4-methylphenyl)-4H-pyrazol-3-one
CID 54217686
2-(5-methyl-1H-pyrazol-3-yl)propan-2-amine
CID 82418317
(4R)-4-(tert-butyliminomethyl)-2-(3,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-one
CID 7205574
2-(3-aminophenyl)-4,5-dimethyl-4H-pyrazol-3-one
CID 60996104
(4S)-2-(4-chlorophenyl)-4-ethyl-5-methyl-4H-pyrazol-3-one
CID 1202306
2-(5-methyl-1H-pyrazol-3-yl)propan-2-amine;hydrochloride
CID 141469319
3-(4-tert-butylanilino)-5-methyl-1,3-dihydroindol-2-one
CID 43823625

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-4H-pyrazol-3-one?
The IUPAC name of 2-(4-tert-butylphenyl)-5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-4H-pyrazol-3-one (CID 11852791) is 2-(4-tert-butylphenyl)-5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-4H-pyrazol-3-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-4H-pyrazol-3-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-4H-pyrazol-3-one is CC1=NN(c2ccc(C(C)(C)C)cc2)C(=O)C1c1cc(C)[nH]n1.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-4H-pyrazol-3-one?
The InChIKey is CFSZSSWNJROWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-11-10-15(20-19-11)16-12(2)21-22(17(16)23)14-8-6-13(7-9-14)18(3,4)5/h6-10,16H,1-5H3,(H,19,20).
What are the key properties of 2-(4-tert-butylphenyl)-5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-4H-pyrazol-3-one?
2-(4-tert-butylphenyl)-5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-4H-pyrazol-3-one has a molecular weight of 310.40 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-4H-pyrazol-3-one is sourced from PubChem (CID 11852791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).