1-[1-methyl-5-(4-phenoxyphenyl)-3H-pyrazol-2-yl]propan-2-one

C19H20N2O2 — CID 22718123

IUPAC1-[1-methyl-5-(4-phenoxyphenyl)-3H-pyrazol-2-yl]propan-2-one
SMILESCC(=O)CN1CC=C(c2ccc(Oc3ccccc3)cc2)N1C
InChIInChI=1S/C19H20N2O2/c1-15(22)14-21-13-12-19(20(21)2)16-8-10-18(11-9-16)23-17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3
InChIKeyVEBUTKBTGDXUPG-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.57
Rot. Bonds5

About 1-[1-methyl-5-(4-phenoxyphenyl)-3H-pyrazol-2-yl]propan-2-one

1-[1-methyl-5-(4-phenoxyphenyl)-3H-pyrazol-2-yl]propan-2-one (PubChem CID 22718123) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 1-[1-methyl-5-(4-phenoxyphenyl)-3H-pyrazol-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-methyl-5-(4-phenoxyphenyl)-3H-pyrazol-2-yl]propan-2-one
PubChem CID22718123
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name1-[1-methyl-5-(4-phenoxyphenyl)-3H-pyrazol-2-yl]propan-2-one
SMILESCC(=O)CN1CC=C(c2ccc(Oc3ccccc3)cc2)N1C
InChIInChI=1S/C19H20N2O2/c1-15(22)14-21-13-12-19(20(21)2)16-8-10-18(11-9-16)23-17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3
InChIKeyVEBUTKBTGDXUPG-UHFFFAOYSA-N
XLogP3.57
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-5-(4-phenoxyphenyl)-3H-pyrazol-2-yl]propan-2-one?
The IUPAC name of 1-[1-methyl-5-(4-phenoxyphenyl)-3H-pyrazol-2-yl]propan-2-one (CID 22718123) is 1-[1-methyl-5-(4-phenoxyphenyl)-3H-pyrazol-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-methyl-5-(4-phenoxyphenyl)-3H-pyrazol-2-yl]propan-2-one?
The canonical SMILES for 1-[1-methyl-5-(4-phenoxyphenyl)-3H-pyrazol-2-yl]propan-2-one is CC(=O)CN1CC=C(c2ccc(Oc3ccccc3)cc2)N1C.
What is the InChIKey of 1-[1-methyl-5-(4-phenoxyphenyl)-3H-pyrazol-2-yl]propan-2-one?
The InChIKey is VEBUTKBTGDXUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-15(22)14-21-13-12-19(20(21)2)16-8-10-18(11-9-16)23-17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3.
What are the key properties of 1-[1-methyl-5-(4-phenoxyphenyl)-3H-pyrazol-2-yl]propan-2-one?
1-[1-methyl-5-(4-phenoxyphenyl)-3H-pyrazol-2-yl]propan-2-one has a molecular weight of 308.38 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-5-(4-phenoxyphenyl)-3H-pyrazol-2-yl]propan-2-one is sourced from PubChem (CID 22718123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).