4-(3,3-dimethylbutanoyl)-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one

C17H22N2O2 — CID 58084590

IUPAC4-(3,3-dimethylbutanoyl)-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(C)c(C(=O)CC(C)(C)C)c2=O)cc1
InChIInChI=1S/C17H22N2O2/c1-11-6-8-13(9-7-11)19-16(21)15(12(2)18-19)14(20)10-17(3,4)5/h6-9,18H,10H2,1-5H3
InChIKeyFDUTZCQUIWCUNU-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.40
Rot. Bonds3

About 4-(3,3-dimethylbutanoyl)-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one

4-(3,3-dimethylbutanoyl)-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one (PubChem CID 58084590) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 4-(3,3-dimethylbutanoyl)-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(3,3-dimethylbutanoyl)-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
PubChem CID58084590
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name4-(3,3-dimethylbutanoyl)-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(C)c(C(=O)CC(C)(C)C)c2=O)cc1
InChIInChI=1S/C17H22N2O2/c1-11-6-8-13(9-7-11)19-16(21)15(12(2)18-19)14(20)10-17(3,4)5/h6-9,18H,10H2,1-5H3
InChIKeyFDUTZCQUIWCUNU-UHFFFAOYSA-N
XLogP3.40
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-5-methyl-4-propanoyl-1H-pyrazol-3-one
CID 23468193
4-(4-acetyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
CID 23468170
tris(4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one);gadolinium
CID 158131704
2-(4-fluorophenyl)-5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one
CID 177064754
4-acetyl-2-(4-iodophenyl)-5-methyl-1H-pyrazol-3-one
CID 66986136
3,3-dimethyl-N-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)butanamide
CID 99782948
ethyl 2-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]acetate
CID 125453865
4-(tert-butyliminomethyl)-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 135628388
5-methyl-2-(4-methylphenyl)-4-propan-2-yl-1H-pyrazol-3-one
CID 66020445
2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetic acid
CID 687875
5-methyl-4-[N-[2-[2-[2-[[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]-phenylmethylidene]amino]ethylamino]ethylamino]ethyl]-C-phenylcarbonimidoyl]-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 136869860
4-benzyl-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 69343421

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutanoyl)-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one?
The IUPAC name of 4-(3,3-dimethylbutanoyl)-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one (CID 58084590) is 4-(3,3-dimethylbutanoyl)-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-(3,3-dimethylbutanoyl)-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-(3,3-dimethylbutanoyl)-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one is Cc1ccc(-n2[nH]c(C)c(C(=O)CC(C)(C)C)c2=O)cc1.
What is the InChIKey of 4-(3,3-dimethylbutanoyl)-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one?
The InChIKey is FDUTZCQUIWCUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-11-6-8-13(9-7-11)19-16(21)15(12(2)18-19)14(20)10-17(3,4)5/h6-9,18H,10H2,1-5H3.
What are the key properties of 4-(3,3-dimethylbutanoyl)-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one?
4-(3,3-dimethylbutanoyl)-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one has a molecular weight of 286.38 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutanoyl)-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 58084590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).