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

C16H20N2O — CID 66008702

IUPAC1-[3-(1-methyl-3-propan-2-ylpyrazol-4-yl)phenyl]propan-1-one
SMILESCCC(=O)c1cccc(-c2cn(C)nc2C(C)C)c1
InChIInChI=1S/C16H20N2O/c1-5-15(19)13-8-6-7-12(9-13)14-10-18(4)17-16(14)11(2)3/h6-11H,5H2,1-4H3
InChIKeySPOYFQKQCAKQTP-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.80
Rot. Bonds4

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

1-[3-(1-methyl-3-propan-2-ylpyrazol-4-yl)phenyl]propan-1-one (PubChem CID 66008702) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-[3-(1-methyl-3-propan-2-ylpyrazol-4-yl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-(1-methyl-3-propan-2-ylpyrazol-4-yl)phenyl]propan-1-one
PubChem CID66008702
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name1-[3-(1-methyl-3-propan-2-ylpyrazol-4-yl)phenyl]propan-1-one
SMILESCCC(=O)c1cccc(-c2cn(C)nc2C(C)C)c1
InChIInChI=1S/C16H20N2O/c1-5-15(19)13-8-6-7-12(9-13)14-10-18(4)17-16(14)11(2)3/h6-11H,5H2,1-4H3
InChIKeySPOYFQKQCAKQTP-UHFFFAOYSA-N
XLogP3.80
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 ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methyl-3-propan-2-ylpyrazol-4-yl)phenyl]propan-1-one?
The IUPAC name of 1-[3-(1-methyl-3-propan-2-ylpyrazol-4-yl)phenyl]propan-1-one (CID 66008702) is 1-[3-(1-methyl-3-propan-2-ylpyrazol-4-yl)phenyl]propan-1-one.
What is the SMILES notation for 1-[3-(1-methyl-3-propan-2-ylpyrazol-4-yl)phenyl]propan-1-one?
The canonical SMILES for 1-[3-(1-methyl-3-propan-2-ylpyrazol-4-yl)phenyl]propan-1-one is CCC(=O)c1cccc(-c2cn(C)nc2C(C)C)c1.
What is the InChIKey of 1-[3-(1-methyl-3-propan-2-ylpyrazol-4-yl)phenyl]propan-1-one?
The InChIKey is SPOYFQKQCAKQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-5-15(19)13-8-6-7-12(9-13)14-10-18(4)17-16(14)11(2)3/h6-11H,5H2,1-4H3.
What are the key properties of 1-[3-(1-methyl-3-propan-2-ylpyrazol-4-yl)phenyl]propan-1-one?
1-[3-(1-methyl-3-propan-2-ylpyrazol-4-yl)phenyl]propan-1-one has a molecular weight of 256.35 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-methyl-3-propan-2-ylpyrazol-4-yl)phenyl]propan-1-one is sourced from PubChem (CID 66008702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).