1-[4-(difluoromethoxy)-2-fluorophenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one

C20H13F3N4O2 — CID 58072245

IUPAC1-[4-(difluoromethoxy)-2-fluorophenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
SMILESO=c1ccn(-c2ccc(OC(F)F)cc2F)nc1-c1ccnn1-c1ccccc1
InChIInChI=1S/C20H13F3N4O2/c21-15-12-14(29-20(22)23)6-7-16(15)26-11-9-18(28)19(25-26)17-8-10-24-27(17)13-4-2-1-3-5-13/h1-12,20H
InChIKeyMGKSFSWQMVWMOV-UHFFFAOYSA-N
MW398.34 g/mol
LogP3.83
Rot. Bonds5

About 1-[4-(difluoromethoxy)-2-fluorophenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one

1-[4-(difluoromethoxy)-2-fluorophenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one (PubChem CID 58072245) has the molecular formula C20H13F3N4O2 and a molecular weight of 398.34 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)-2-fluorophenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)-2-fluorophenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
PubChem CID58072245
Molecular FormulaC20H13F3N4O2
Molecular Weight398.34 g/mol
Exact Mass398.10
IUPAC Name1-[4-(difluoromethoxy)-2-fluorophenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
SMILESO=c1ccn(-c2ccc(OC(F)F)cc2F)nc1-c1ccnn1-c1ccccc1
InChIInChI=1S/C20H13F3N4O2/c21-15-12-14(29-20(22)23)6-7-16(15)26-11-9-18(28)19(25-26)17-8-10-24-27(17)13-4-2-1-3-5-13/h1-12,20H
InChIKeyMGKSFSWQMVWMOV-UHFFFAOYSA-N
XLogP3.83
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)-2-fluorophenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
The IUPAC name of 1-[4-(difluoromethoxy)-2-fluorophenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one (CID 58072245) is 1-[4-(difluoromethoxy)-2-fluorophenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one.
What is the SMILES notation for 1-[4-(difluoromethoxy)-2-fluorophenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
The canonical SMILES for 1-[4-(difluoromethoxy)-2-fluorophenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one is O=c1ccn(-c2ccc(OC(F)F)cc2F)nc1-c1ccnn1-c1ccccc1.
What is the InChIKey of 1-[4-(difluoromethoxy)-2-fluorophenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
The InChIKey is MGKSFSWQMVWMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O2/c21-15-12-14(29-20(22)23)6-7-16(15)26-11-9-18(28)19(25-26)17-8-10-24-27(17)13-4-2-1-3-5-13/h1-12,20H.
What are the key properties of 1-[4-(difluoromethoxy)-2-fluorophenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
1-[4-(difluoromethoxy)-2-fluorophenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one has a molecular weight of 398.34 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)-2-fluorophenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one is sourced from PubChem (CID 58072245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).