1-[4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propan-1-one

C16H20N2O — CID 66023102

IUPAC1-[4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(-c2cn(C(C)C)nc2C)cc1
InChIInChI=1S/C16H20N2O/c1-5-16(19)14-8-6-13(7-9-14)15-10-18(11(2)3)17-12(15)4/h6-11H,5H2,1-4H3
InChIKeyVFIDOSXJAWEUJH-UHFFFAOYSA-N
MW256.35 g/mol
LogP4.03
Rot. Bonds4

About 1-[4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propan-1-one

1-[4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propan-1-one (PubChem CID 66023102) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-[4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propan-1-one
PubChem CID66023102
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name1-[4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(-c2cn(C(C)C)nc2C)cc1
InChIInChI=1S/C16H20N2O/c1-5-16(19)14-8-6-13(7-9-14)15-10-18(11(2)3)17-12(15)4/h6-11H,5H2,1-4H3
InChIKeyVFIDOSXJAWEUJH-UHFFFAOYSA-N
XLogP4.03
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propan-1-one?
The IUPAC name of 1-[4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propan-1-one (CID 66023102) is 1-[4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propan-1-one.
What is the SMILES notation for 1-[4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propan-1-one?
The canonical SMILES for 1-[4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propan-1-one is CCC(=O)c1ccc(-c2cn(C(C)C)nc2C)cc1.
What is the InChIKey of 1-[4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propan-1-one?
The InChIKey is VFIDOSXJAWEUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-5-16(19)14-8-6-13(7-9-14)15-10-18(11(2)3)17-12(15)4/h6-11H,5H2,1-4H3.
What are the key properties of 1-[4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propan-1-one?
1-[4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propan-1-one has a molecular weight of 256.35 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propan-1-one is sourced from PubChem (CID 66023102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).