1-[3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]propan-2-one

C30H30N2O3 — CID 161029152

IUPAC1-[3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]propan-2-one
SMILESCC(=O)Cc1cccc(Cn2nc(C)c(CC(=O)c3ccc(COc4ccccc4)cc3)c2C)c1
InChIInChI=1S/C30H30N2O3/c1-21(33)16-25-8-7-9-26(17-25)19-32-23(3)29(22(2)31-32)18-30(34)27-14-12-24(13-15-27)20-35-28-10-5-4-6-11-28/h4-15,17H,16,18-20H2,1-3H3
InChIKeyBZEBIZNISBZEFQ-UHFFFAOYSA-N
MW466.58 g/mol
LogP5.68
Rot. Bonds10

About 1-[3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]propan-2-one

1-[3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]propan-2-one (PubChem CID 161029152) has the molecular formula C30H30N2O3 and a molecular weight of 466.58 g/mol. Its IUPAC name is 1-[3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]propan-2-one
PubChem CID161029152
Molecular FormulaC30H30N2O3
Molecular Weight466.58 g/mol
Exact Mass466.23
IUPAC Name1-[3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]propan-2-one
SMILESCC(=O)Cc1cccc(Cn2nc(C)c(CC(=O)c3ccc(COc4ccccc4)cc3)c2C)c1
InChIInChI=1S/C30H30N2O3/c1-21(33)16-25-8-7-9-26(17-25)19-32-23(3)29(22(2)31-32)18-30(34)27-14-12-24(13-15-27)20-35-28-10-5-4-6-11-28/h4-15,17H,16,18-20H2,1-3H3
InChIKeyBZEBIZNISBZEFQ-UHFFFAOYSA-N
XLogP5.68
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]propan-2-one?
The IUPAC name of 1-[3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]propan-2-one (CID 161029152) is 1-[3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]propan-2-one.
What is the SMILES notation for 1-[3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]propan-2-one?
The canonical SMILES for 1-[3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]propan-2-one is CC(=O)Cc1cccc(Cn2nc(C)c(CC(=O)c3ccc(COc4ccccc4)cc3)c2C)c1.
What is the InChIKey of 1-[3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]propan-2-one?
The InChIKey is BZEBIZNISBZEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O3/c1-21(33)16-25-8-7-9-26(17-25)19-32-23(3)29(22(2)31-32)18-30(34)27-14-12-24(13-15-27)20-35-28-10-5-4-6-11-28/h4-15,17H,16,18-20H2,1-3H3.
What are the key properties of 1-[3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]propan-2-one?
1-[3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]propan-2-one has a molecular weight of 466.58 g/mol, XLogP of 5.68, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]propan-2-one is sourced from PubChem (CID 161029152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).