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

C24H18F3N5O — CID 146740564

IUPAC3-[C-(2-aminoprop-1-enyl)-N-phenylcarbonimidoyl]-1-[4-(3,4-difluoropyrrol-1-yl)-2-fluorophenyl]pyridazin-4-one
SMILESCC(N)=C/C(=N\c1ccccc1)c1nn(-c2ccc(-n3cc(F)c(F)c3)cc2F)ccc1=O
InChIInChI=1S/C24H18F3N5O/c1-15(28)11-21(29-16-5-3-2-4-6-16)24-23(33)9-10-32(30-24)22-8-7-17(12-18(22)25)31-13-19(26)20(27)14-31/h2-14H,28H2,1H3/b15-11?,29-21+
InChIKeyOVMUGUXDNAOPOK-NREFZLLDSA-N
MW449.44 g/mol
LogP4.42
Rot. Bonds5

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

3-[C-(2-aminoprop-1-enyl)-N-phenylcarbonimidoyl]-1-[4-(3,4-difluoropyrrol-1-yl)-2-fluorophenyl]pyridazin-4-one (PubChem CID 146740564) has the molecular formula C24H18F3N5O and a molecular weight of 449.44 g/mol. Its IUPAC name is 3-[C-(2-aminoprop-1-enyl)-N-phenylcarbonimidoyl]-1-[4-(3,4-difluoropyrrol-1-yl)-2-fluorophenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-[C-(2-aminoprop-1-enyl)-N-phenylcarbonimidoyl]-1-[4-(3,4-difluoropyrrol-1-yl)-2-fluorophenyl]pyridazin-4-one
PubChem CID146740564
Molecular FormulaC24H18F3N5O
Molecular Weight449.44 g/mol
Exact Mass449.15
IUPAC Name3-[C-(2-aminoprop-1-enyl)-N-phenylcarbonimidoyl]-1-[4-(3,4-difluoropyrrol-1-yl)-2-fluorophenyl]pyridazin-4-one
SMILESCC(N)=C/C(=N\c1ccccc1)c1nn(-c2ccc(-n3cc(F)c(F)c3)cc2F)ccc1=O
InChIInChI=1S/C24H18F3N5O/c1-15(28)11-21(29-16-5-3-2-4-6-16)24-23(33)9-10-32(30-24)22-8-7-17(12-18(22)25)31-13-19(26)20(27)14-31/h2-14H,28H2,1H3/b15-11?,29-21+
InChIKeyOVMUGUXDNAOPOK-NREFZLLDSA-N
XLogP4.42
TPSA78.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 54.42
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 3-[C-(2-aminoprop-1-enyl)-N-phenylcarbonimidoyl]-1-[4-(3,4-difluoropyrrol-1-yl)-2-fluorophenyl]pyridazin-4-one?
The IUPAC name of 3-[C-(2-aminoprop-1-enyl)-N-phenylcarbonimidoyl]-1-[4-(3,4-difluoropyrrol-1-yl)-2-fluorophenyl]pyridazin-4-one (CID 146740564) is 3-[C-(2-aminoprop-1-enyl)-N-phenylcarbonimidoyl]-1-[4-(3,4-difluoropyrrol-1-yl)-2-fluorophenyl]pyridazin-4-one.
What is the SMILES notation for 3-[C-(2-aminoprop-1-enyl)-N-phenylcarbonimidoyl]-1-[4-(3,4-difluoropyrrol-1-yl)-2-fluorophenyl]pyridazin-4-one?
The canonical SMILES for 3-[C-(2-aminoprop-1-enyl)-N-phenylcarbonimidoyl]-1-[4-(3,4-difluoropyrrol-1-yl)-2-fluorophenyl]pyridazin-4-one is CC(N)=C/C(=N\c1ccccc1)c1nn(-c2ccc(-n3cc(F)c(F)c3)cc2F)ccc1=O.
What is the InChIKey of 3-[C-(2-aminoprop-1-enyl)-N-phenylcarbonimidoyl]-1-[4-(3,4-difluoropyrrol-1-yl)-2-fluorophenyl]pyridazin-4-one?
The InChIKey is OVMUGUXDNAOPOK-NREFZLLDSA-N. The full InChI is InChI=1S/C24H18F3N5O/c1-15(28)11-21(29-16-5-3-2-4-6-16)24-23(33)9-10-32(30-24)22-8-7-17(12-18(22)25)31-13-19(26)20(27)14-31/h2-14H,28H2,1H3/b15-11?,29-21+.
What are the key properties of 3-[C-(2-aminoprop-1-enyl)-N-phenylcarbonimidoyl]-1-[4-(3,4-difluoropyrrol-1-yl)-2-fluorophenyl]pyridazin-4-one?
3-[C-(2-aminoprop-1-enyl)-N-phenylcarbonimidoyl]-1-[4-(3,4-difluoropyrrol-1-yl)-2-fluorophenyl]pyridazin-4-one has a molecular weight of 449.44 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-(2-aminoprop-1-enyl)-N-phenylcarbonimidoyl]-1-[4-(3,4-difluoropyrrol-1-yl)-2-fluorophenyl]pyridazin-4-one is sourced from PubChem (CID 146740564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).