1-(1-butan-2-ylpyrazol-3-yl)-4-(3-methylphenyl)butan-2-one

C18H24N2O — CID 105105474

IUPAC1-(1-butan-2-ylpyrazol-3-yl)-4-(3-methylphenyl)butan-2-one
SMILESCCC(C)n1ccc(CC(=O)CCc2cccc(C)c2)n1
InChIInChI=1S/C18H24N2O/c1-4-15(3)20-11-10-17(19-20)13-18(21)9-8-16-7-5-6-14(2)12-16/h5-7,10-12,15H,4,8-9,13H2,1-3H3
InChIKeyBKZYNCZMKRDOBA-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.91
Rot. Bonds7

About 1-(1-butan-2-ylpyrazol-3-yl)-4-(3-methylphenyl)butan-2-one

1-(1-butan-2-ylpyrazol-3-yl)-4-(3-methylphenyl)butan-2-one (PubChem CID 105105474) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is 1-(1-butan-2-ylpyrazol-3-yl)-4-(3-methylphenyl)butan-2-one.

Molecular Properties

Compound Name1-(1-butan-2-ylpyrazol-3-yl)-4-(3-methylphenyl)butan-2-one
PubChem CID105105474
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name1-(1-butan-2-ylpyrazol-3-yl)-4-(3-methylphenyl)butan-2-one
SMILESCCC(C)n1ccc(CC(=O)CCc2cccc(C)c2)n1
InChIInChI=1S/C18H24N2O/c1-4-15(3)20-11-10-17(19-20)13-18(21)9-8-16-7-5-6-14(2)12-16/h5-7,10-12,15H,4,8-9,13H2,1-3H3
InChIKeyBKZYNCZMKRDOBA-UHFFFAOYSA-N
XLogP3.91
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-1-(3-methylphenyl)heptan-3-one
CID 105091725
1-(3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 64783155
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(3-methylphenyl)butan-2-one
CID 105107735
1-(1-butan-2-ylpyrazol-3-yl)-3-methylhexan-2-one
CID 114975559
4-(3-methylphenyl)-1-(1,3-thiazol-2-yl)butan-2-one
CID 105118053
4-(3-methylphenyl)-1-(3-methyl-2-pyridinyl)butan-2-one
CID 66448415
1-[4-(2-aminoethyl)phenyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 116577602
4-(3-methylphenyl)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one
CID 105112161
1-(3-methylphenyl)hept-6-en-3-one
CID 105104547
2-(1-butan-2-ylpyrazol-3-yl)-1-(3-chloro-4-methylphenyl)ethanone
CID 114975624
4-amino-1-(3-methylphenyl)pentan-2-one
CID 116555932
N,N-diethyl-3-(3-methylphenyl)propanamide
CID 60701900

Frequently Asked Questions

What is the IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)-4-(3-methylphenyl)butan-2-one?
The IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)-4-(3-methylphenyl)butan-2-one (CID 105105474) is 1-(1-butan-2-ylpyrazol-3-yl)-4-(3-methylphenyl)butan-2-one.
What is the SMILES notation for 1-(1-butan-2-ylpyrazol-3-yl)-4-(3-methylphenyl)butan-2-one?
The canonical SMILES for 1-(1-butan-2-ylpyrazol-3-yl)-4-(3-methylphenyl)butan-2-one is CCC(C)n1ccc(CC(=O)CCc2cccc(C)c2)n1.
What is the InChIKey of 1-(1-butan-2-ylpyrazol-3-yl)-4-(3-methylphenyl)butan-2-one?
The InChIKey is BKZYNCZMKRDOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O/c1-4-15(3)20-11-10-17(19-20)13-18(21)9-8-16-7-5-6-14(2)12-16/h5-7,10-12,15H,4,8-9,13H2,1-3H3.
What are the key properties of 1-(1-butan-2-ylpyrazol-3-yl)-4-(3-methylphenyl)butan-2-one?
1-(1-butan-2-ylpyrazol-3-yl)-4-(3-methylphenyl)butan-2-one has a molecular weight of 284.40 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butan-2-ylpyrazol-3-yl)-4-(3-methylphenyl)butan-2-one is sourced from PubChem (CID 105105474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).