4-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propyl]-1,5-dimethyl-2-phenylpyrazol-3-one

C25H28N4O2 — CID 658695

IUPAC4-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCCC(c1c(C)n(C)n(-c2ccccc2)c1=O)c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C25H28N4O2/c1-6-21(22-17(2)26(4)28(24(22)30)19-13-9-7-10-14-19)23-18(3)27(5)29(25(23)31)20-15-11-8-12-16-20/h7-16,21H,6H2,1-5H3
InChIKeyHZUHZMFQAPHDTF-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.82
Rot. Bonds5

About 4-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propyl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 658695) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 4-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID658695
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name4-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCCC(c1c(C)n(C)n(-c2ccccc2)c1=O)c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C25H28N4O2/c1-6-21(22-17(2)26(4)28(24(22)30)19-13-9-7-10-14-19)23-18(3)27(5)29(25(23)31)20-15-11-8-12-16-20/h7-16,21H,6H2,1-5H3
InChIKeyHZUHZMFQAPHDTF-UHFFFAOYSA-N
XLogP3.82
TPSA53.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 658695) is 4-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propyl]-1,5-dimethyl-2-phenylpyrazol-3-one is CCC(c1c(C)n(C)n(-c2ccccc2)c1=O)c1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is HZUHZMFQAPHDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-6-21(22-17(2)26(4)28(24(22)30)19-13-9-7-10-14-19)23-18(3)27(5)29(25(23)31)20-15-11-8-12-16-20/h7-16,21H,6H2,1-5H3.
What are the key properties of 4-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 416.53 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 658695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).