1-[2-fluoro-4-(4-fluoropyrazol-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one

C22H16F2N6O — CID 123448428

IUPAC1-[2-fluoro-4-(4-fluoropyrazol-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one
SMILES[H]/N=C/C/C(=N\c1ccccc1)c1nn(-c2ccc(-n3cc(F)cn3)cc2F)ccc1=O
InChIInChI=1S/C22H16F2N6O/c23-15-13-26-30(14-15)17-6-7-20(18(24)12-17)29-11-9-21(31)22(28-29)19(8-10-25)27-16-4-2-1-3-5-16/h1-7,9-14,25H,8H2/b25-10+,27-19+
InChIKeyPNOVEOPSYIRYRX-KYSAKVIWSA-N
MW418.41 g/mol
LogP3.86
Rot. Bonds6

About 1-[2-fluoro-4-(4-fluoropyrazol-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one

1-[2-fluoro-4-(4-fluoropyrazol-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one (PubChem CID 123448428) has the molecular formula C22H16F2N6O and a molecular weight of 418.41 g/mol. Its IUPAC name is 1-[2-fluoro-4-(4-fluoropyrazol-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one.

Molecular Properties

Compound Name1-[2-fluoro-4-(4-fluoropyrazol-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one
PubChem CID123448428
Molecular FormulaC22H16F2N6O
Molecular Weight418.41 g/mol
Exact Mass418.14
IUPAC Name1-[2-fluoro-4-(4-fluoropyrazol-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one
SMILES[H]/N=C/C/C(=N\c1ccccc1)c1nn(-c2ccc(-n3cc(F)cn3)cc2F)ccc1=O
InChIInChI=1S/C22H16F2N6O/c23-15-13-26-30(14-15)17-6-7-20(18(24)12-17)29-11-9-21(31)22(28-29)19(8-10-25)27-16-4-2-1-3-5-16/h1-7,9-14,25H,8H2/b25-10+,27-19+
InChIKeyPNOVEOPSYIRYRX-KYSAKVIWSA-N
XLogP3.86
TPSA88.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(4-fluoropyrazol-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one?
The IUPAC name of 1-[2-fluoro-4-(4-fluoropyrazol-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one (CID 123448428) is 1-[2-fluoro-4-(4-fluoropyrazol-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one.
What is the SMILES notation for 1-[2-fluoro-4-(4-fluoropyrazol-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one?
The canonical SMILES for 1-[2-fluoro-4-(4-fluoropyrazol-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one is [H]/N=C/C/C(=N\c1ccccc1)c1nn(-c2ccc(-n3cc(F)cn3)cc2F)ccc1=O.
What is the InChIKey of 1-[2-fluoro-4-(4-fluoropyrazol-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one?
The InChIKey is PNOVEOPSYIRYRX-KYSAKVIWSA-N. The full InChI is InChI=1S/C22H16F2N6O/c23-15-13-26-30(14-15)17-6-7-20(18(24)12-17)29-11-9-21(31)22(28-29)19(8-10-25)27-16-4-2-1-3-5-16/h1-7,9-14,25H,8H2/b25-10+,27-19+.
What are the key properties of 1-[2-fluoro-4-(4-fluoropyrazol-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one?
1-[2-fluoro-4-(4-fluoropyrazol-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one has a molecular weight of 418.41 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(4-fluoropyrazol-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one is sourced from PubChem (CID 123448428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).