7-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one

C18H19FN4O — CID 142875773

IUPAC7-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
SMILESC=C(N)/N=C(\C=C/C)c1c(-c2ccc(F)cc2)c(=O)n2n1CCC2
InChIInChI=1S/C18H19FN4O/c1-3-5-15(21-12(2)20)17-16(13-6-8-14(19)9-7-13)18(24)23-11-4-10-22(17)23/h3,5-9H,2,4,10-11,20H2,1H3/b5-3-,21-15+
InChIKeyPPCVBRBTHCYFAL-HAMAIBQISA-N
MW326.38 g/mol
LogP2.65
Rot. Bonds4

About 7-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one

7-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one (PubChem CID 142875773) has the molecular formula C18H19FN4O and a molecular weight of 326.38 g/mol. Its IUPAC name is 7-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one.

Molecular Properties

Compound Name7-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
PubChem CID142875773
Molecular FormulaC18H19FN4O
Molecular Weight326.38 g/mol
Exact Mass326.15
IUPAC Name7-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
SMILESC=C(N)/N=C(\C=C/C)c1c(-c2ccc(F)cc2)c(=O)n2n1CCC2
InChIInChI=1S/C18H19FN4O/c1-3-5-15(21-12(2)20)17-16(13-6-8-14(19)9-7-13)18(24)23-11-4-10-22(17)23/h3,5-9H,2,4,10-11,20H2,1H3/b5-3-,21-15+
InChIKeyPPCVBRBTHCYFAL-HAMAIBQISA-N
XLogP2.65
TPSA65.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 7-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?
The IUPAC name of 7-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one (CID 142875773) is 7-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one.
What is the SMILES notation for 7-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?
The canonical SMILES for 7-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one is C=C(N)/N=C(\C=C/C)c1c(-c2ccc(F)cc2)c(=O)n2n1CCC2.
What is the InChIKey of 7-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?
The InChIKey is PPCVBRBTHCYFAL-HAMAIBQISA-N. The full InChI is InChI=1S/C18H19FN4O/c1-3-5-15(21-12(2)20)17-16(13-6-8-14(19)9-7-13)18(24)23-11-4-10-22(17)23/h3,5-9H,2,4,10-11,20H2,1H3/b5-3-,21-15+.
What are the key properties of 7-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?
7-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one has a molecular weight of 326.38 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one is sourced from PubChem (CID 142875773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).