4-phenyl-1-pyrazol-1-ylbutan-2-one

C13H14N2O — CID 44604126

IUPAC4-phenyl-1-pyrazol-1-ylbutan-2-one
SMILESO=C(CCc1ccccc1)Cn1cccn1
InChIInChI=1S/C13H14N2O/c16-13(11-15-10-4-9-14-15)8-7-12-5-2-1-3-6-12/h1-6,9-10H,7-8,11H2
InChIKeySNOGHXPREDNHFA-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.09
Rot. Bonds5

About 4-phenyl-1-pyrazol-1-ylbutan-2-one

4-phenyl-1-pyrazol-1-ylbutan-2-one (PubChem CID 44604126) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 4-phenyl-1-pyrazol-1-ylbutan-2-one.

Molecular Properties

Compound Name4-phenyl-1-pyrazol-1-ylbutan-2-one
PubChem CID44604126
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name4-phenyl-1-pyrazol-1-ylbutan-2-one
SMILESO=C(CCc1ccccc1)Cn1cccn1
InChIInChI=1S/C13H14N2O/c16-13(11-15-10-4-9-14-15)8-7-12-5-2-1-3-6-12/h1-6,9-10H,7-8,11H2
InChIKeySNOGHXPREDNHFA-UHFFFAOYSA-N
XLogP2.09
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-pyrazol-1-ylbutan-2-one?
The IUPAC name of 4-phenyl-1-pyrazol-1-ylbutan-2-one (CID 44604126) is 4-phenyl-1-pyrazol-1-ylbutan-2-one.
What is the SMILES notation for 4-phenyl-1-pyrazol-1-ylbutan-2-one?
The canonical SMILES for 4-phenyl-1-pyrazol-1-ylbutan-2-one is O=C(CCc1ccccc1)Cn1cccn1.
What is the InChIKey of 4-phenyl-1-pyrazol-1-ylbutan-2-one?
The InChIKey is SNOGHXPREDNHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c16-13(11-15-10-4-9-14-15)8-7-12-5-2-1-3-6-12/h1-6,9-10H,7-8,11H2.
What are the key properties of 4-phenyl-1-pyrazol-1-ylbutan-2-one?
4-phenyl-1-pyrazol-1-ylbutan-2-one has a molecular weight of 214.27 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-pyrazol-1-ylbutan-2-one is sourced from PubChem (CID 44604126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).