3-[4-[3-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoylamino]phenyl]pentan-3-ylphosphonic acid

C24H27FN3O4P — CID 69206940

IUPAC3-[4-[3-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoylamino]phenyl]pentan-3-ylphosphonic acid
SMILESCCC(CC)(c1ccc(NC(=O)C=Cc2cn(C)nc2-c2ccc(F)cc2)cc1)P(=O)(O)O
InChIInChI=1S/C24H27FN3O4P/c1-4-24(5-2,33(30,31)32)19-9-13-21(14-10-19)26-22(29)15-8-18-16-28(3)27-23(18)17-6-11-20(25)12-7-17/h6-16H,4-5H2,1-3H3,(H,26,29)(H2,30,31,32)
InChIKeyBNXUJDADBHQZSR-UHFFFAOYSA-N
MW471.47 g/mol
LogP5.07
Rot. Bonds8

About 3-[4-[3-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoylamino]phenyl]pentan-3-ylphosphonic acid

3-[4-[3-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoylamino]phenyl]pentan-3-ylphosphonic acid (PubChem CID 69206940) has the molecular formula C24H27FN3O4P and a molecular weight of 471.47 g/mol. Its IUPAC name is 3-[4-[3-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoylamino]phenyl]pentan-3-ylphosphonic acid.

Molecular Properties

Compound Name3-[4-[3-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoylamino]phenyl]pentan-3-ylphosphonic acid
PubChem CID69206940
Molecular FormulaC24H27FN3O4P
Molecular Weight471.47 g/mol
Exact Mass471.17
IUPAC Name3-[4-[3-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoylamino]phenyl]pentan-3-ylphosphonic acid
SMILESCCC(CC)(c1ccc(NC(=O)C=Cc2cn(C)nc2-c2ccc(F)cc2)cc1)P(=O)(O)O
InChIInChI=1S/C24H27FN3O4P/c1-4-24(5-2,33(30,31)32)19-9-13-21(14-10-19)26-22(29)15-8-18-16-28(3)27-23(18)17-6-11-20(25)12-7-17/h6-16H,4-5H2,1-3H3,(H,26,29)(H2,30,31,32)
InChIKeyBNXUJDADBHQZSR-UHFFFAOYSA-N
XLogP5.07
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.47
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoylamino]phenyl]pentan-3-ylphosphonic acid?
The IUPAC name of 3-[4-[3-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoylamino]phenyl]pentan-3-ylphosphonic acid (CID 69206940) is 3-[4-[3-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoylamino]phenyl]pentan-3-ylphosphonic acid.
What is the SMILES notation for 3-[4-[3-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoylamino]phenyl]pentan-3-ylphosphonic acid?
The canonical SMILES for 3-[4-[3-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoylamino]phenyl]pentan-3-ylphosphonic acid is CCC(CC)(c1ccc(NC(=O)C=Cc2cn(C)nc2-c2ccc(F)cc2)cc1)P(=O)(O)O.
What is the InChIKey of 3-[4-[3-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoylamino]phenyl]pentan-3-ylphosphonic acid?
The InChIKey is BNXUJDADBHQZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN3O4P/c1-4-24(5-2,33(30,31)32)19-9-13-21(14-10-19)26-22(29)15-8-18-16-28(3)27-23(18)17-6-11-20(25)12-7-17/h6-16H,4-5H2,1-3H3,(H,26,29)(H2,30,31,32).
What are the key properties of 3-[4-[3-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoylamino]phenyl]pentan-3-ylphosphonic acid?
3-[4-[3-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoylamino]phenyl]pentan-3-ylphosphonic acid has a molecular weight of 471.47 g/mol, XLogP of 5.07, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoylamino]phenyl]pentan-3-ylphosphonic acid is sourced from PubChem (CID 69206940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).