1-(1-butan-2-ylpyrazol-3-yl)-3-methylhexan-2-one

C14H24N2O — CID 114975559

IUPAC1-(1-butan-2-ylpyrazol-3-yl)-3-methylhexan-2-one
SMILESCCCC(C)C(=O)Cc1ccn(C(C)CC)n1
InChIInChI=1S/C14H24N2O/c1-5-7-11(3)14(17)10-13-8-9-16(15-13)12(4)6-2/h8-9,11-12H,5-7,10H2,1-4H3
InChIKeyZZARNOYPDHCDDN-UHFFFAOYSA-N
MW236.36 g/mol
LogP3.40
Rot. Bonds7

About 1-(1-butan-2-ylpyrazol-3-yl)-3-methylhexan-2-one

1-(1-butan-2-ylpyrazol-3-yl)-3-methylhexan-2-one (PubChem CID 114975559) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is 1-(1-butan-2-ylpyrazol-3-yl)-3-methylhexan-2-one.

Molecular Properties

Compound Name1-(1-butan-2-ylpyrazol-3-yl)-3-methylhexan-2-one
PubChem CID114975559
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name1-(1-butan-2-ylpyrazol-3-yl)-3-methylhexan-2-one
SMILESCCCC(C)C(=O)Cc1ccn(C(C)CC)n1
InChIInChI=1S/C14H24N2O/c1-5-7-11(3)14(17)10-13-8-9-16(15-13)12(4)6-2/h8-9,11-12H,5-7,10H2,1-4H3
InChIKeyZZARNOYPDHCDDN-UHFFFAOYSA-N
XLogP3.40
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-butan-2-ylpyrazol-3-yl)-3-ethoxyhexan-2-one
CID 116707987
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1-(1-butan-2-ylpyrazol-3-yl)-2-methylpentan-3-one
CID 64784588
1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one
CID 103453597
3-(aminomethyl)-1-(1-butan-2-ylpyrazol-3-yl)-5-methylhexan-2-one
CID 116597833
1-(1-butan-2-ylpyrazol-3-yl)-3-methylbut-3-en-2-one
CID 103446393
1-(1-butan-2-ylpyrazol-3-yl)-3-(dimethylamino)propan-2-one
CID 79078118
3-(1-butan-2-ylpyrazol-3-yl)-1-methoxy-1-phenylpropan-2-one
CID 116751554
1-(1-butan-2-ylpyrazol-3-yl)-5-methoxyhexan-2-one
CID 105105528
1-(1-butan-2-ylpyrazol-3-yl)-4-(methylamino)butan-2-one
CID 116561039
1-(1-butan-2-ylpyrazol-3-yl)-4-(propan-2-ylamino)butan-2-one
CID 116556354
1-(1-butan-2-ylpyrazol-3-yl)-3-(4-chlorophenyl)propan-2-one
CID 64783913

Frequently Asked Questions

What is the IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)-3-methylhexan-2-one?
The IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)-3-methylhexan-2-one (CID 114975559) is 1-(1-butan-2-ylpyrazol-3-yl)-3-methylhexan-2-one.
What is the SMILES notation for 1-(1-butan-2-ylpyrazol-3-yl)-3-methylhexan-2-one?
The canonical SMILES for 1-(1-butan-2-ylpyrazol-3-yl)-3-methylhexan-2-one is CCCC(C)C(=O)Cc1ccn(C(C)CC)n1.
What is the InChIKey of 1-(1-butan-2-ylpyrazol-3-yl)-3-methylhexan-2-one?
The InChIKey is ZZARNOYPDHCDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O/c1-5-7-11(3)14(17)10-13-8-9-16(15-13)12(4)6-2/h8-9,11-12H,5-7,10H2,1-4H3.
What are the key properties of 1-(1-butan-2-ylpyrazol-3-yl)-3-methylhexan-2-one?
1-(1-butan-2-ylpyrazol-3-yl)-3-methylhexan-2-one has a molecular weight of 236.36 g/mol, XLogP of 3.40, 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)-3-methylhexan-2-one is sourced from PubChem (CID 114975559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).