1-[4-(3,4-difluoropyrrol-1-yl)-2-(fluoromethoxy)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one

C25H18F3N5O3 — CID 71275832

IUPAC1-[4-(3,4-difluoropyrrol-1-yl)-2-(fluoromethoxy)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
SMILESCOc1cn(-c2ccc(-n3cc(F)c(F)c3)cc2OCF)nc(-c2ccnn2-c2ccccc2)c1=O
InChIInChI=1S/C25H18F3N5O3/c1-35-23-14-32(20-8-7-17(11-22(20)36-15-26)31-12-18(27)19(28)13-31)30-24(25(23)34)21-9-10-29-33(21)16-5-3-2-4-6-16/h2-14H,15H2,1H3
InChIKeyJZJVKGVFNMSVRH-UHFFFAOYSA-N
MW493.45 g/mol
LogP4.47
Rot. Bonds7

About 1-[4-(3,4-difluoropyrrol-1-yl)-2-(fluoromethoxy)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one

1-[4-(3,4-difluoropyrrol-1-yl)-2-(fluoromethoxy)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one (PubChem CID 71275832) has the molecular formula C25H18F3N5O3 and a molecular weight of 493.45 g/mol. Its IUPAC name is 1-[4-(3,4-difluoropyrrol-1-yl)-2-(fluoromethoxy)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one.

Molecular Properties

Compound Name1-[4-(3,4-difluoropyrrol-1-yl)-2-(fluoromethoxy)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
PubChem CID71275832
Molecular FormulaC25H18F3N5O3
Molecular Weight493.45 g/mol
Exact Mass493.14
IUPAC Name1-[4-(3,4-difluoropyrrol-1-yl)-2-(fluoromethoxy)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
SMILESCOc1cn(-c2ccc(-n3cc(F)c(F)c3)cc2OCF)nc(-c2ccnn2-c2ccccc2)c1=O
InChIInChI=1S/C25H18F3N5O3/c1-35-23-14-32(20-8-7-17(11-22(20)36-15-26)31-12-18(27)19(28)13-31)30-24(25(23)34)21-9-10-29-33(21)16-5-3-2-4-6-16/h2-14H,15H2,1H3
InChIKeyJZJVKGVFNMSVRH-UHFFFAOYSA-N
XLogP4.47
TPSA76.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.45
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-difluoropyrrol-1-yl)-2-(fluoromethoxy)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
The IUPAC name of 1-[4-(3,4-difluoropyrrol-1-yl)-2-(fluoromethoxy)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one (CID 71275832) is 1-[4-(3,4-difluoropyrrol-1-yl)-2-(fluoromethoxy)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one.
What is the SMILES notation for 1-[4-(3,4-difluoropyrrol-1-yl)-2-(fluoromethoxy)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
The canonical SMILES for 1-[4-(3,4-difluoropyrrol-1-yl)-2-(fluoromethoxy)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one is COc1cn(-c2ccc(-n3cc(F)c(F)c3)cc2OCF)nc(-c2ccnn2-c2ccccc2)c1=O.
What is the InChIKey of 1-[4-(3,4-difluoropyrrol-1-yl)-2-(fluoromethoxy)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
The InChIKey is JZJVKGVFNMSVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5O3/c1-35-23-14-32(20-8-7-17(11-22(20)36-15-26)31-12-18(27)19(28)13-31)30-24(25(23)34)21-9-10-29-33(21)16-5-3-2-4-6-16/h2-14H,15H2,1H3.
What are the key properties of 1-[4-(3,4-difluoropyrrol-1-yl)-2-(fluoromethoxy)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
1-[4-(3,4-difluoropyrrol-1-yl)-2-(fluoromethoxy)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one has a molecular weight of 493.45 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-difluoropyrrol-1-yl)-2-(fluoromethoxy)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one is sourced from PubChem (CID 71275832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).