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

C29H36N4O2 — CID 647152

IUPAC4-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)heptyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCCCCCCC(c1c(C)n(C)n(-c2ccccc2)c1=O)c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C29H36N4O2/c1-6-7-8-15-20-25(26-21(2)30(4)32(28(26)34)23-16-11-9-12-17-23)27-22(3)31(5)33(29(27)35)24-18-13-10-14-19-24/h9-14,16-19,25H,6-8,15,20H2,1-5H3
InChIKeyIJHHLFPNBGOUAS-UHFFFAOYSA-N
MW472.63 g/mol
LogP5.38
Rot. Bonds9

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

4-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)heptyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 647152) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is 4-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)heptyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)heptyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID647152
Molecular FormulaC29H36N4O2
Molecular Weight472.63 g/mol
Exact Mass472.28
IUPAC Name4-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)heptyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCCCCCCC(c1c(C)n(C)n(-c2ccccc2)c1=O)c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C29H36N4O2/c1-6-7-8-15-20-25(26-21(2)30(4)32(28(26)34)23-16-11-9-12-17-23)27-22(3)31(5)33(29(27)35)24-18-13-10-14-19-24/h9-14,16-19,25H,6-8,15,20H2,1-5H3
InChIKeyIJHHLFPNBGOUAS-UHFFFAOYSA-N
XLogP5.38
TPSA53.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)heptyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)heptyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 647152) is 4-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)heptyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)heptyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)heptyl]-1,5-dimethyl-2-phenylpyrazol-3-one is CCCCCCC(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)heptyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is IJHHLFPNBGOUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O2/c1-6-7-8-15-20-25(26-21(2)30(4)32(28(26)34)23-16-11-9-12-17-23)27-22(3)31(5)33(29(27)35)24-18-13-10-14-19-24/h9-14,16-19,25H,6-8,15,20H2,1-5H3.
What are the key properties of 4-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)heptyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)heptyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 472.63 g/mol, XLogP of 5.38, 9 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)heptyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 647152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).