1-[4-(2,5-dihydropyrrol-1-yl)-2-fluorophenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one

C23H18FN5O — CID 58577461

IUPAC1-[4-(2,5-dihydropyrrol-1-yl)-2-fluorophenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
SMILESO=c1ccn(-c2ccc(N3CC=CC3)cc2F)nc1-c1ccnn1-c1ccccc1
InChIInChI=1S/C23H18FN5O/c24-19-16-18(27-13-4-5-14-27)8-9-20(19)28-15-11-22(30)23(26-28)21-10-12-25-29(21)17-6-2-1-3-7-17/h1-12,15-16H,13-14H2
InChIKeyPIDGXGYCWCZXND-UHFFFAOYSA-N
MW399.43 g/mol
LogP3.60
Rot. Bonds4

About 1-[4-(2,5-dihydropyrrol-1-yl)-2-fluorophenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one

1-[4-(2,5-dihydropyrrol-1-yl)-2-fluorophenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one (PubChem CID 58577461) has the molecular formula C23H18FN5O and a molecular weight of 399.43 g/mol. Its IUPAC name is 1-[4-(2,5-dihydropyrrol-1-yl)-2-fluorophenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one.

Molecular Properties

Compound Name1-[4-(2,5-dihydropyrrol-1-yl)-2-fluorophenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
PubChem CID58577461
Molecular FormulaC23H18FN5O
Molecular Weight399.43 g/mol
Exact Mass399.15
IUPAC Name1-[4-(2,5-dihydropyrrol-1-yl)-2-fluorophenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
SMILESO=c1ccn(-c2ccc(N3CC=CC3)cc2F)nc1-c1ccnn1-c1ccccc1
InChIInChI=1S/C23H18FN5O/c24-19-16-18(27-13-4-5-14-27)8-9-20(19)28-15-11-22(30)23(26-28)21-10-12-25-29(21)17-6-2-1-3-7-17/h1-12,15-16H,13-14H2
InChIKeyPIDGXGYCWCZXND-UHFFFAOYSA-N
XLogP3.60
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dihydropyrrol-1-yl)-2-fluorophenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
The IUPAC name of 1-[4-(2,5-dihydropyrrol-1-yl)-2-fluorophenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one (CID 58577461) is 1-[4-(2,5-dihydropyrrol-1-yl)-2-fluorophenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one.
What is the SMILES notation for 1-[4-(2,5-dihydropyrrol-1-yl)-2-fluorophenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
The canonical SMILES for 1-[4-(2,5-dihydropyrrol-1-yl)-2-fluorophenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one is O=c1ccn(-c2ccc(N3CC=CC3)cc2F)nc1-c1ccnn1-c1ccccc1.
What is the InChIKey of 1-[4-(2,5-dihydropyrrol-1-yl)-2-fluorophenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
The InChIKey is PIDGXGYCWCZXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O/c24-19-16-18(27-13-4-5-14-27)8-9-20(19)28-15-11-22(30)23(26-28)21-10-12-25-29(21)17-6-2-1-3-7-17/h1-12,15-16H,13-14H2.
What are the key properties of 1-[4-(2,5-dihydropyrrol-1-yl)-2-fluorophenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
1-[4-(2,5-dihydropyrrol-1-yl)-2-fluorophenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one has a molecular weight of 399.43 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dihydropyrrol-1-yl)-2-fluorophenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one is sourced from PubChem (CID 58577461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).