2-[4-[3-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2-fluorophenoxy]butyl]-5-methyl-6-[7-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-4,5-dihydropyridazin-3-one

C29H30F4N6O3 — CID 143639716

IUPAC2-[4-[3-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2-fluorophenoxy]butyl]-5-methyl-6-[7-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-4,5-dihydropyridazin-3-one
SMILESCc1ccc(C2=NN(CCCCOc3cccc(C4=NNC(=O)C4(C)C)c3F)C(=O)CC2C)c2cc(C(F)(F)F)nn12
InChIInChI=1S/C29H30F4N6O3/c1-16-14-23(40)38(37-25(16)18-11-10-17(2)39-20(18)15-22(36-39)29(31,32)33)12-5-6-13-42-21-9-7-8-19(24(21)30)26-28(3,4)27(41)35-34-26/h7-11,15-16H,5-6,12-14H2,1-4H3,(H,35,41)
InChIKeyPQOMWFUDRKCJQT-UHFFFAOYSA-N
MW586.59 g/mol
LogP5.09
Rot. Bonds8

About 2-[4-[3-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2-fluorophenoxy]butyl]-5-methyl-6-[7-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-4,5-dihydropyridazin-3-one

2-[4-[3-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2-fluorophenoxy]butyl]-5-methyl-6-[7-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-4,5-dihydropyridazin-3-one (PubChem CID 143639716) has the molecular formula C29H30F4N6O3 and a molecular weight of 586.59 g/mol. Its IUPAC name is 2-[4-[3-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2-fluorophenoxy]butyl]-5-methyl-6-[7-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name2-[4-[3-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2-fluorophenoxy]butyl]-5-methyl-6-[7-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-4,5-dihydropyridazin-3-one
PubChem CID143639716
Molecular FormulaC29H30F4N6O3
Molecular Weight586.59 g/mol
Exact Mass586.23
IUPAC Name2-[4-[3-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2-fluorophenoxy]butyl]-5-methyl-6-[7-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-4,5-dihydropyridazin-3-one
SMILESCc1ccc(C2=NN(CCCCOc3cccc(C4=NNC(=O)C4(C)C)c3F)C(=O)CC2C)c2cc(C(F)(F)F)nn12
InChIInChI=1S/C29H30F4N6O3/c1-16-14-23(40)38(37-25(16)18-11-10-17(2)39-20(18)15-22(36-39)29(31,32)33)12-5-6-13-42-21-9-7-8-19(24(21)30)26-28(3,4)27(41)35-34-26/h7-11,15-16H,5-6,12-14H2,1-4H3,(H,35,41)
InChIKeyPQOMWFUDRKCJQT-UHFFFAOYSA-N
XLogP5.09
TPSA100.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.59
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[4-[3-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2-fluorophenoxy]butyl]-5-methyl-6-[7-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-4,5-dihydropyridazin-3-one?
The IUPAC name of 2-[4-[3-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2-fluorophenoxy]butyl]-5-methyl-6-[7-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-4,5-dihydropyridazin-3-one (CID 143639716) is 2-[4-[3-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2-fluorophenoxy]butyl]-5-methyl-6-[7-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-4,5-dihydropyridazin-3-one.
What is the SMILES notation for 2-[4-[3-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2-fluorophenoxy]butyl]-5-methyl-6-[7-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-4,5-dihydropyridazin-3-one?
The canonical SMILES for 2-[4-[3-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2-fluorophenoxy]butyl]-5-methyl-6-[7-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-4,5-dihydropyridazin-3-one is Cc1ccc(C2=NN(CCCCOc3cccc(C4=NNC(=O)C4(C)C)c3F)C(=O)CC2C)c2cc(C(F)(F)F)nn12.
What is the InChIKey of 2-[4-[3-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2-fluorophenoxy]butyl]-5-methyl-6-[7-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-4,5-dihydropyridazin-3-one?
The InChIKey is PQOMWFUDRKCJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F4N6O3/c1-16-14-23(40)38(37-25(16)18-11-10-17(2)39-20(18)15-22(36-39)29(31,32)33)12-5-6-13-42-21-9-7-8-19(24(21)30)26-28(3,4)27(41)35-34-26/h7-11,15-16H,5-6,12-14H2,1-4H3,(H,35,41).
What are the key properties of 2-[4-[3-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2-fluorophenoxy]butyl]-5-methyl-6-[7-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-4,5-dihydropyridazin-3-one?
2-[4-[3-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2-fluorophenoxy]butyl]-5-methyl-6-[7-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-4,5-dihydropyridazin-3-one has a molecular weight of 586.59 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2-fluorophenoxy]butyl]-5-methyl-6-[7-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 143639716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).