[4-[(4-fluorophenyl)-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-methylphosphinic acid

C22H19FN5O4P — CID 71537599

IUPAC[4-[(4-fluorophenyl)-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-methylphosphinic acid
SMILESCP(=O)(O)c1ccc(C(NC(=O)c2cnc(-n3cccn3)[nH]c2=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H19FN5O4P/c1-33(31,32)17-9-5-15(6-10-17)19(14-3-7-16(23)8-4-14)26-20(29)18-13-24-22(27-21(18)30)28-12-2-11-25-28/h2-13,19H,1H3,(H,26,29)(H,31,32)(H,24,27,30)
InChIKeyJWQYKCZQIZMSRH-UHFFFAOYSA-N
MW467.40 g/mol
LogP2.14
Rot. Bonds6

About [4-[(4-fluorophenyl)-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-methylphosphinic acid

[4-[(4-fluorophenyl)-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-methylphosphinic acid (PubChem CID 71537599) has the molecular formula C22H19FN5O4P and a molecular weight of 467.40 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-methylphosphinic acid.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-methylphosphinic acid
PubChem CID71537599
Molecular FormulaC22H19FN5O4P
Molecular Weight467.40 g/mol
Exact Mass467.12
IUPAC Name[4-[(4-fluorophenyl)-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-methylphosphinic acid
SMILESCP(=O)(O)c1ccc(C(NC(=O)c2cnc(-n3cccn3)[nH]c2=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H19FN5O4P/c1-33(31,32)17-9-5-15(6-10-17)19(14-3-7-16(23)8-4-14)26-20(29)18-13-24-22(27-21(18)30)28-12-2-11-25-28/h2-13,19H,1H3,(H,26,29)(H,31,32)(H,24,27,30)
InChIKeyJWQYKCZQIZMSRH-UHFFFAOYSA-N
XLogP2.14
TPSA129.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-methylphosphinic acid?
The IUPAC name of [4-[(4-fluorophenyl)-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-methylphosphinic acid (CID 71537599) is [4-[(4-fluorophenyl)-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-methylphosphinic acid.
What is the SMILES notation for [4-[(4-fluorophenyl)-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-methylphosphinic acid?
The canonical SMILES for [4-[(4-fluorophenyl)-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-methylphosphinic acid is CP(=O)(O)c1ccc(C(NC(=O)c2cnc(-n3cccn3)[nH]c2=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [4-[(4-fluorophenyl)-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-methylphosphinic acid?
The InChIKey is JWQYKCZQIZMSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN5O4P/c1-33(31,32)17-9-5-15(6-10-17)19(14-3-7-16(23)8-4-14)26-20(29)18-13-24-22(27-21(18)30)28-12-2-11-25-28/h2-13,19H,1H3,(H,26,29)(H,31,32)(H,24,27,30).
What are the key properties of [4-[(4-fluorophenyl)-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-methylphosphinic acid?
[4-[(4-fluorophenyl)-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-methylphosphinic acid has a molecular weight of 467.40 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-methylphosphinic acid is sourced from PubChem (CID 71537599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).