2-acetyl-3-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazol-5-one;5-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1,2-dihydropyrazol-3-one

C30H38N4O5 — CID 158778686

IUPAC2-acetyl-3-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazol-5-one;5-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1,2-dihydropyrazol-3-one
SMILESCC(=O)n1[nH]c(=O)c(Cc2ccc(OC(C)C)cc2)c1C.Cc1[nH][nH]c(=O)c1Cc1ccc(OC(C)C)cc1
InChIInChI=1S/C16H20N2O3.C14H18N2O2/c1-10(2)21-14-7-5-13(6-8-14)9-15-11(3)18(12(4)19)17-16(15)20;1-9(2)18-12-6-4-11(5-7-12)8-13-10(3)15-16-14(13)17/h5-8,10H,9H2,1-4H3,(H,17,20);4-7,9H,8H2,1-3H3,(H2,15,16,17)
InChIKeyIQUHVPPSOPATCB-UHFFFAOYSA-N
MW534.66 g/mol
LogP4.91
Rot. Bonds8

About 2-acetyl-3-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazol-5-one;5-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1,2-dihydropyrazol-3-one

2-acetyl-3-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazol-5-one;5-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1,2-dihydropyrazol-3-one (PubChem CID 158778686) has the molecular formula C30H38N4O5 and a molecular weight of 534.66 g/mol. Its IUPAC name is 2-acetyl-3-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazol-5-one;5-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name2-acetyl-3-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazol-5-one;5-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1,2-dihydropyrazol-3-one
PubChem CID158778686
Molecular FormulaC30H38N4O5
Molecular Weight534.66 g/mol
Exact Mass534.28
IUPAC Name2-acetyl-3-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazol-5-one;5-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1,2-dihydropyrazol-3-one
SMILESCC(=O)n1[nH]c(=O)c(Cc2ccc(OC(C)C)cc2)c1C.Cc1[nH][nH]c(=O)c1Cc1ccc(OC(C)C)cc1
InChIInChI=1S/C16H20N2O3.C14H18N2O2/c1-10(2)21-14-7-5-13(6-8-14)9-15-11(3)18(12(4)19)17-16(15)20;1-9(2)18-12-6-4-11(5-7-12)8-13-10(3)15-16-14(13)17/h5-8,10H,9H2,1-4H3,(H,17,20);4-7,9H,8H2,1-3H3,(H2,15,16,17)
InChIKeyIQUHVPPSOPATCB-UHFFFAOYSA-N
XLogP4.91
TPSA121.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-acetyl-3-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazol-5-one;5-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1,2-dihydropyrazol-3-one with MolForge

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Related Compounds

2-fluoro-4-propan-2-yloxybenzaldehyde;4-[(2-fluoro-4-propan-2-yloxyphenyl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;methyl 3-oxobutanoate
CID 160601875
4-(4-propan-2-yloxyphenyl)butan-2-one
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2-(4-acetamidoanilino)-N-(4-propan-2-yloxyphenyl)acetamide
CID 54809144
2-(3,5-dioxopyrazolidin-4-yl)-N-(4-propan-2-yloxyphenyl)acetamide
CID 110703347
N,N'-bis(4-propan-2-yloxyphenyl)butanediamide
CID 17340345
2-oxo-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 57248551
propan-2-yl 2-(4-propan-2-yloxyphenyl)acetate
CID 16637947
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CID 82485463
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CID 159283799
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CID 131251632

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazol-5-one;5-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 2-acetyl-3-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazol-5-one;5-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1,2-dihydropyrazol-3-one (CID 158778686) is 2-acetyl-3-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazol-5-one;5-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 2-acetyl-3-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazol-5-one;5-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 2-acetyl-3-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazol-5-one;5-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1,2-dihydropyrazol-3-one is CC(=O)n1[nH]c(=O)c(Cc2ccc(OC(C)C)cc2)c1C.Cc1[nH][nH]c(=O)c1Cc1ccc(OC(C)C)cc1.
What is the InChIKey of 2-acetyl-3-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazol-5-one;5-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1,2-dihydropyrazol-3-one?
The InChIKey is IQUHVPPSOPATCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3.C14H18N2O2/c1-10(2)21-14-7-5-13(6-8-14)9-15-11(3)18(12(4)19)17-16(15)20;1-9(2)18-12-6-4-11(5-7-12)8-13-10(3)15-16-14(13)17/h5-8,10H,9H2,1-4H3,(H,17,20);4-7,9H,8H2,1-3H3,(H2,15,16,17).
What are the key properties of 2-acetyl-3-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazol-5-one;5-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1,2-dihydropyrazol-3-one?
2-acetyl-3-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazol-5-one;5-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1,2-dihydropyrazol-3-one has a molecular weight of 534.66 g/mol, XLogP of 4.91, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazol-5-one;5-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 158778686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).