3-[4-[4-[3-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]butoxy]phenyl]-4-methyl-1H-pyridazin-6-one

C29H29F3N6O4 — CID 71517908

IUPAC3-[4-[4-[3-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]butoxy]phenyl]-4-methyl-1H-pyridazin-6-one
SMILESCOc1ccc(C2=NN(CCCCOc3ccc(-c4n[nH]c(=O)cc4C)cc3)C(=O)CC2C)c2cc(C(F)(F)F)nn12
InChIInChI=1S/C29H29F3N6O4/c1-17-14-24(39)33-34-27(17)19-6-8-20(9-7-19)42-13-5-4-12-37-25(40)15-18(2)28(36-37)21-10-11-26(41-3)38-22(21)16-23(35-38)29(30,31)32/h6-11,14,16,18H,4-5,12-13,15H2,1-3H3,(H,33,39)
InChIKeyHNXMEAAPFFXTON-UHFFFAOYSA-N
MW582.58 g/mol
LogP4.85
Rot. Bonds9

About 3-[4-[4-[3-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]butoxy]phenyl]-4-methyl-1H-pyridazin-6-one

3-[4-[4-[3-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]butoxy]phenyl]-4-methyl-1H-pyridazin-6-one (PubChem CID 71517908) has the molecular formula C29H29F3N6O4 and a molecular weight of 582.58 g/mol. Its IUPAC name is 3-[4-[4-[3-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]butoxy]phenyl]-4-methyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-[4-[3-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]butoxy]phenyl]-4-methyl-1H-pyridazin-6-one
PubChem CID71517908
Molecular FormulaC29H29F3N6O4
Molecular Weight582.58 g/mol
Exact Mass582.22
IUPAC Name3-[4-[4-[3-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]butoxy]phenyl]-4-methyl-1H-pyridazin-6-one
SMILESCOc1ccc(C2=NN(CCCCOc3ccc(-c4n[nH]c(=O)cc4C)cc3)C(=O)CC2C)c2cc(C(F)(F)F)nn12
InChIInChI=1S/C29H29F3N6O4/c1-17-14-24(39)33-34-27(17)19-6-8-20(9-7-19)42-13-5-4-12-37-25(40)15-18(2)28(36-37)21-10-11-26(41-3)38-22(21)16-23(35-38)29(30,31)32/h6-11,14,16,18H,4-5,12-13,15H2,1-3H3,(H,33,39)
InChIKeyHNXMEAAPFFXTON-UHFFFAOYSA-N
XLogP4.85
TPSA114.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.58
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 3-[4-[4-[3-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]butoxy]phenyl]-4-methyl-1H-pyridazin-6-one?
The IUPAC name of 3-[4-[4-[3-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]butoxy]phenyl]-4-methyl-1H-pyridazin-6-one (CID 71517908) is 3-[4-[4-[3-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]butoxy]phenyl]-4-methyl-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-[4-[3-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]butoxy]phenyl]-4-methyl-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-[4-[3-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]butoxy]phenyl]-4-methyl-1H-pyridazin-6-one is COc1ccc(C2=NN(CCCCOc3ccc(-c4n[nH]c(=O)cc4C)cc3)C(=O)CC2C)c2cc(C(F)(F)F)nn12.
What is the InChIKey of 3-[4-[4-[3-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]butoxy]phenyl]-4-methyl-1H-pyridazin-6-one?
The InChIKey is HNXMEAAPFFXTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O4/c1-17-14-24(39)33-34-27(17)19-6-8-20(9-7-19)42-13-5-4-12-37-25(40)15-18(2)28(36-37)21-10-11-26(41-3)38-22(21)16-23(35-38)29(30,31)32/h6-11,14,16,18H,4-5,12-13,15H2,1-3H3,(H,33,39).
What are the key properties of 3-[4-[4-[3-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]butoxy]phenyl]-4-methyl-1H-pyridazin-6-one?
3-[4-[4-[3-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]butoxy]phenyl]-4-methyl-1H-pyridazin-6-one has a molecular weight of 582.58 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[3-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]butoxy]phenyl]-4-methyl-1H-pyridazin-6-one is sourced from PubChem (CID 71517908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).