6-(4-fluorophenyl)-7-[2-(prop-2-enylamino)pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one

C19H18FN5O — CID 10154936

IUPAC6-(4-fluorophenyl)-7-[2-(prop-2-enylamino)pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
SMILESC=CCNc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2CCC3)n1
InChIInChI=1S/C19H18FN5O/c1-2-9-21-19-22-10-8-15(23-19)17-16(13-4-6-14(20)7-5-13)18(26)25-12-3-11-24(17)25/h2,4-8,10H,1,3,9,11-12H2,(H,21,22,23)
InChIKeyXIPLZPXJTFHKRP-UHFFFAOYSA-N
MW351.39 g/mol
LogP2.91
Rot. Bonds5

About 6-(4-fluorophenyl)-7-[2-(prop-2-enylamino)pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one

6-(4-fluorophenyl)-7-[2-(prop-2-enylamino)pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one (PubChem CID 10154936) has the molecular formula C19H18FN5O and a molecular weight of 351.39 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-7-[2-(prop-2-enylamino)pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-7-[2-(prop-2-enylamino)pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
PubChem CID10154936
Molecular FormulaC19H18FN5O
Molecular Weight351.39 g/mol
Exact Mass351.15
IUPAC Name6-(4-fluorophenyl)-7-[2-(prop-2-enylamino)pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
SMILESC=CCNc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2CCC3)n1
InChIInChI=1S/C19H18FN5O/c1-2-9-21-19-22-10-8-15(23-19)17-16(13-4-6-14(20)7-5-13)18(26)25-12-3-11-24(17)25/h2,4-8,10H,1,3,9,11-12H2,(H,21,22,23)
InChIKeyXIPLZPXJTFHKRP-UHFFFAOYSA-N
XLogP2.91
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
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 6-(4-fluorophenyl)-7-[2-(prop-2-enylamino)pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?
The IUPAC name of 6-(4-fluorophenyl)-7-[2-(prop-2-enylamino)pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one (CID 10154936) is 6-(4-fluorophenyl)-7-[2-(prop-2-enylamino)pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one.
What is the SMILES notation for 6-(4-fluorophenyl)-7-[2-(prop-2-enylamino)pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?
The canonical SMILES for 6-(4-fluorophenyl)-7-[2-(prop-2-enylamino)pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one is C=CCNc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2CCC3)n1.
What is the InChIKey of 6-(4-fluorophenyl)-7-[2-(prop-2-enylamino)pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?
The InChIKey is XIPLZPXJTFHKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O/c1-2-9-21-19-22-10-8-15(23-19)17-16(13-4-6-14(20)7-5-13)18(26)25-12-3-11-24(17)25/h2,4-8,10H,1,3,9,11-12H2,(H,21,22,23).
What are the key properties of 6-(4-fluorophenyl)-7-[2-(prop-2-enylamino)pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?
6-(4-fluorophenyl)-7-[2-(prop-2-enylamino)pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one has a molecular weight of 351.39 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-7-[2-(prop-2-enylamino)pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one is sourced from PubChem (CID 10154936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).