1-[2-fluoro-4-(3-oxo-1H-pyrazol-2-yl)cyclohepta-1,6-dien-1-yl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one

C24H21FN6O3 — CID 163471149

IUPAC1-[2-fluoro-4-(3-oxo-1H-pyrazol-2-yl)cyclohepta-1,6-dien-1-yl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
SMILESCOc1cn(C2=C(F)CC(n3[nH]ccc3=O)CC=C2)nc(-c2ccnn2-c2ccccc2)c1=O
InChIInChI=1S/C24H21FN6O3/c1-34-21-15-29(19-9-5-8-17(14-18(19)25)31-22(32)11-13-27-31)28-23(24(21)33)20-10-12-26-30(20)16-6-3-2-4-7-16/h2-7,9-13,15,17,27H,8,14H2,1H3
InChIKeyXZSKBARZSSJUPQ-UHFFFAOYSA-N
MW460.47 g/mol
LogP3.32
Rot. Bonds5

About 1-[2-fluoro-4-(3-oxo-1H-pyrazol-2-yl)cyclohepta-1,6-dien-1-yl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one

1-[2-fluoro-4-(3-oxo-1H-pyrazol-2-yl)cyclohepta-1,6-dien-1-yl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one (PubChem CID 163471149) has the molecular formula C24H21FN6O3 and a molecular weight of 460.47 g/mol. Its IUPAC name is 1-[2-fluoro-4-(3-oxo-1H-pyrazol-2-yl)cyclohepta-1,6-dien-1-yl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one.

Molecular Properties

Compound Name1-[2-fluoro-4-(3-oxo-1H-pyrazol-2-yl)cyclohepta-1,6-dien-1-yl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
PubChem CID163471149
Molecular FormulaC24H21FN6O3
Molecular Weight460.47 g/mol
Exact Mass460.17
IUPAC Name1-[2-fluoro-4-(3-oxo-1H-pyrazol-2-yl)cyclohepta-1,6-dien-1-yl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
SMILESCOc1cn(C2=C(F)CC(n3[nH]ccc3=O)CC=C2)nc(-c2ccnn2-c2ccccc2)c1=O
InChIInChI=1S/C24H21FN6O3/c1-34-21-15-29(19-9-5-8-17(14-18(19)25)31-22(32)11-13-27-31)28-23(24(21)33)20-10-12-26-30(20)16-6-3-2-4-7-16/h2-7,9-13,15,17,27H,8,14H2,1H3
InChIKeyXZSKBARZSSJUPQ-UHFFFAOYSA-N
XLogP3.32
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-(fluoromethoxy)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
CID 66713688
1-[3-(3,6-dihydro-2H-pyran-4-yl)-2-fluorophenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
CID 58072441
1-[4-(3,4-difluoropyrrol-1-yl)-2-(fluoromethoxy)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
CID 71275832
1-[2-(difluoromethoxy)-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
CID 88556016
1-[2-(difluoromethoxy)-4-ethylphenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
CID 129234805
3-[2-(3-chlorophenyl)pyrazol-3-yl]-1-(4-ethyl-2-fluorophenyl)-5-methoxypyridazin-4-one
CID 129234806
3-[2-(2-fluorophenyl)pyrazol-3-yl]-5-methoxy-1-(2-phosphanyl-4-pyrazol-1-ylphenyl)pyridazin-4-one
CID 144537128
[3-fluoro-4-[5-methoxy-2-methyl-4-oxo-3-(2-phenylpyrazol-3-yl)-1-pyridinyl]phenyl] sulfite
CID 91332748
1-(2-fluoro-4-morpholin-4-ylphenyl)-5-methyl-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
CID 58072362
3-[3-methoxy-4-[4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 67993292
5-bromo-3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 58072174
3-[2-(3-chlorophenyl)pyrazol-3-yl]-1-(2-methoxy-4-pyrazol-1-ylphenyl)pyridazin-4-one
CID 67993189

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(3-oxo-1H-pyrazol-2-yl)cyclohepta-1,6-dien-1-yl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
The IUPAC name of 1-[2-fluoro-4-(3-oxo-1H-pyrazol-2-yl)cyclohepta-1,6-dien-1-yl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one (CID 163471149) is 1-[2-fluoro-4-(3-oxo-1H-pyrazol-2-yl)cyclohepta-1,6-dien-1-yl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one.
What is the SMILES notation for 1-[2-fluoro-4-(3-oxo-1H-pyrazol-2-yl)cyclohepta-1,6-dien-1-yl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
The canonical SMILES for 1-[2-fluoro-4-(3-oxo-1H-pyrazol-2-yl)cyclohepta-1,6-dien-1-yl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one is COc1cn(C2=C(F)CC(n3[nH]ccc3=O)CC=C2)nc(-c2ccnn2-c2ccccc2)c1=O.
What is the InChIKey of 1-[2-fluoro-4-(3-oxo-1H-pyrazol-2-yl)cyclohepta-1,6-dien-1-yl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
The InChIKey is XZSKBARZSSJUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O3/c1-34-21-15-29(19-9-5-8-17(14-18(19)25)31-22(32)11-13-27-31)28-23(24(21)33)20-10-12-26-30(20)16-6-3-2-4-7-16/h2-7,9-13,15,17,27H,8,14H2,1H3.
What are the key properties of 1-[2-fluoro-4-(3-oxo-1H-pyrazol-2-yl)cyclohepta-1,6-dien-1-yl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
1-[2-fluoro-4-(3-oxo-1H-pyrazol-2-yl)cyclohepta-1,6-dien-1-yl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one has a molecular weight of 460.47 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(3-oxo-1H-pyrazol-2-yl)cyclohepta-1,6-dien-1-yl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one is sourced from PubChem (CID 163471149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).