2-[1-[2,3-dimethyl-3-[3-(3-oxo-5-phenyl-1H-pyrazol-2-yl)pyrazol-1-yl]butan-2-yl]pyrazol-3-yl]-5-phenyl-1H-pyrazol-3-one

C30H30N8O2 — CID 58704779

IUPAC2-[1-[2,3-dimethyl-3-[3-(3-oxo-5-phenyl-1H-pyrazol-2-yl)pyrazol-1-yl]butan-2-yl]pyrazol-3-yl]-5-phenyl-1H-pyrazol-3-one
SMILESCC(C)(n1ccc(-n2[nH]c(-c3ccccc3)cc2=O)n1)C(C)(C)n1ccc(-n2[nH]c(-c3ccccc3)cc2=O)n1
InChIInChI=1S/C30H30N8O2/c1-29(2,35-17-15-25(33-35)37-27(39)19-23(31-37)21-11-7-5-8-12-21)30(3,4)36-18-16-26(34-36)38-28(40)20-24(32-38)22-13-9-6-10-14-22/h5-20,31-32H,1-4H3
InChIKeyFDJJXBOWVYPTGW-UHFFFAOYSA-N
MW534.62 g/mol
LogP4.54
Rot. Bonds7

About 2-[1-[2,3-dimethyl-3-[3-(3-oxo-5-phenyl-1H-pyrazol-2-yl)pyrazol-1-yl]butan-2-yl]pyrazol-3-yl]-5-phenyl-1H-pyrazol-3-one

2-[1-[2,3-dimethyl-3-[3-(3-oxo-5-phenyl-1H-pyrazol-2-yl)pyrazol-1-yl]butan-2-yl]pyrazol-3-yl]-5-phenyl-1H-pyrazol-3-one (PubChem CID 58704779) has the molecular formula C30H30N8O2 and a molecular weight of 534.62 g/mol. Its IUPAC name is 2-[1-[2,3-dimethyl-3-[3-(3-oxo-5-phenyl-1H-pyrazol-2-yl)pyrazol-1-yl]butan-2-yl]pyrazol-3-yl]-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[1-[2,3-dimethyl-3-[3-(3-oxo-5-phenyl-1H-pyrazol-2-yl)pyrazol-1-yl]butan-2-yl]pyrazol-3-yl]-5-phenyl-1H-pyrazol-3-one
PubChem CID58704779
Molecular FormulaC30H30N8O2
Molecular Weight534.62 g/mol
Exact Mass534.25
IUPAC Name2-[1-[2,3-dimethyl-3-[3-(3-oxo-5-phenyl-1H-pyrazol-2-yl)pyrazol-1-yl]butan-2-yl]pyrazol-3-yl]-5-phenyl-1H-pyrazol-3-one
SMILESCC(C)(n1ccc(-n2[nH]c(-c3ccccc3)cc2=O)n1)C(C)(C)n1ccc(-n2[nH]c(-c3ccccc3)cc2=O)n1
InChIInChI=1S/C30H30N8O2/c1-29(2,35-17-15-25(33-35)37-27(39)19-23(31-37)21-11-7-5-8-12-21)30(3,4)36-18-16-26(34-36)38-28(40)20-24(32-38)22-13-9-6-10-14-22/h5-20,31-32H,1-4H3
InChIKeyFDJJXBOWVYPTGW-UHFFFAOYSA-N
XLogP4.54
TPSA111.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[1-[2,3-dimethyl-3-[3-(3-oxo-5-phenyl-1H-pyrazol-2-yl)pyrazol-1-yl]butan-2-yl]pyrazol-3-yl]-5-phenyl-1H-pyrazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2,3-dimethyl-3-[3-(3-oxo-5-phenyl-1H-pyrazol-2-yl)pyrazol-1-yl]butan-2-yl]pyrazol-3-yl]-5-phenyl-1H-pyrazol-3-one?
The IUPAC name of 2-[1-[2,3-dimethyl-3-[3-(3-oxo-5-phenyl-1H-pyrazol-2-yl)pyrazol-1-yl]butan-2-yl]pyrazol-3-yl]-5-phenyl-1H-pyrazol-3-one (CID 58704779) is 2-[1-[2,3-dimethyl-3-[3-(3-oxo-5-phenyl-1H-pyrazol-2-yl)pyrazol-1-yl]butan-2-yl]pyrazol-3-yl]-5-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-[1-[2,3-dimethyl-3-[3-(3-oxo-5-phenyl-1H-pyrazol-2-yl)pyrazol-1-yl]butan-2-yl]pyrazol-3-yl]-5-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 2-[1-[2,3-dimethyl-3-[3-(3-oxo-5-phenyl-1H-pyrazol-2-yl)pyrazol-1-yl]butan-2-yl]pyrazol-3-yl]-5-phenyl-1H-pyrazol-3-one is CC(C)(n1ccc(-n2[nH]c(-c3ccccc3)cc2=O)n1)C(C)(C)n1ccc(-n2[nH]c(-c3ccccc3)cc2=O)n1.
What is the InChIKey of 2-[1-[2,3-dimethyl-3-[3-(3-oxo-5-phenyl-1H-pyrazol-2-yl)pyrazol-1-yl]butan-2-yl]pyrazol-3-yl]-5-phenyl-1H-pyrazol-3-one?
The InChIKey is FDJJXBOWVYPTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N8O2/c1-29(2,35-17-15-25(33-35)37-27(39)19-23(31-37)21-11-7-5-8-12-21)30(3,4)36-18-16-26(34-36)38-28(40)20-24(32-38)22-13-9-6-10-14-22/h5-20,31-32H,1-4H3.
What are the key properties of 2-[1-[2,3-dimethyl-3-[3-(3-oxo-5-phenyl-1H-pyrazol-2-yl)pyrazol-1-yl]butan-2-yl]pyrazol-3-yl]-5-phenyl-1H-pyrazol-3-one?
2-[1-[2,3-dimethyl-3-[3-(3-oxo-5-phenyl-1H-pyrazol-2-yl)pyrazol-1-yl]butan-2-yl]pyrazol-3-yl]-5-phenyl-1H-pyrazol-3-one has a molecular weight of 534.62 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2,3-dimethyl-3-[3-(3-oxo-5-phenyl-1H-pyrazol-2-yl)pyrazol-1-yl]butan-2-yl]pyrazol-3-yl]-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 58704779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).