1-[4-(3,4-difluoropyrrol-1-yl)-2-fluorophenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one

C23H16F3N5O — CID 123644799

IUPAC1-[4-(3,4-difluoropyrrol-1-yl)-2-fluorophenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one
SMILES[H]/N=C/C/C(=N\c1ccccc1)c1nn(-c2ccc(-n3cc(F)c(F)c3)cc2F)ccc1=O
InChIInChI=1S/C23H16F3N5O/c24-17-12-16(30-13-18(25)19(26)14-30)6-7-21(17)31-11-9-22(32)23(29-31)20(8-10-27)28-15-4-2-1-3-5-15/h1-7,9-14,27H,8H2/b27-10+,28-20+
InChIKeyCDTKKNZMUOFLBU-NQJOHPPRSA-N
MW435.41 g/mol
LogP4.60
Rot. Bonds6

About 1-[4-(3,4-difluoropyrrol-1-yl)-2-fluorophenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one

1-[4-(3,4-difluoropyrrol-1-yl)-2-fluorophenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one (PubChem CID 123644799) has the molecular formula C23H16F3N5O and a molecular weight of 435.41 g/mol. Its IUPAC name is 1-[4-(3,4-difluoropyrrol-1-yl)-2-fluorophenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one.

Molecular Properties

Compound Name1-[4-(3,4-difluoropyrrol-1-yl)-2-fluorophenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one
PubChem CID123644799
Molecular FormulaC23H16F3N5O
Molecular Weight435.41 g/mol
Exact Mass435.13
IUPAC Name1-[4-(3,4-difluoropyrrol-1-yl)-2-fluorophenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one
SMILES[H]/N=C/C/C(=N\c1ccccc1)c1nn(-c2ccc(-n3cc(F)c(F)c3)cc2F)ccc1=O
InChIInChI=1S/C23H16F3N5O/c24-17-12-16(30-13-18(25)19(26)14-30)6-7-21(17)31-11-9-22(32)23(29-31)20(8-10-27)28-15-4-2-1-3-5-15/h1-7,9-14,27H,8H2/b27-10+,28-20+
InChIKeyCDTKKNZMUOFLBU-NQJOHPPRSA-N
XLogP4.60
TPSA76.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-(3,4-difluoropyrrol-1-yl)-2-fluorophenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one?
The IUPAC name of 1-[4-(3,4-difluoropyrrol-1-yl)-2-fluorophenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one (CID 123644799) is 1-[4-(3,4-difluoropyrrol-1-yl)-2-fluorophenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one.
What is the SMILES notation for 1-[4-(3,4-difluoropyrrol-1-yl)-2-fluorophenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one?
The canonical SMILES for 1-[4-(3,4-difluoropyrrol-1-yl)-2-fluorophenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one is [H]/N=C/C/C(=N\c1ccccc1)c1nn(-c2ccc(-n3cc(F)c(F)c3)cc2F)ccc1=O.
What is the InChIKey of 1-[4-(3,4-difluoropyrrol-1-yl)-2-fluorophenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one?
The InChIKey is CDTKKNZMUOFLBU-NQJOHPPRSA-N. The full InChI is InChI=1S/C23H16F3N5O/c24-17-12-16(30-13-18(25)19(26)14-30)6-7-21(17)31-11-9-22(32)23(29-31)20(8-10-27)28-15-4-2-1-3-5-15/h1-7,9-14,27H,8H2/b27-10+,28-20+.
What are the key properties of 1-[4-(3,4-difluoropyrrol-1-yl)-2-fluorophenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one?
1-[4-(3,4-difluoropyrrol-1-yl)-2-fluorophenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one has a molecular weight of 435.41 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-difluoropyrrol-1-yl)-2-fluorophenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one is sourced from PubChem (CID 123644799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).