[4-[[(Z)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]but-2-enoyl]amino]phenyl]methylphosphonic acid

C21H21FN3O4P — CID 69209271

IUPAC[4-[[(Z)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]but-2-enoyl]amino]phenyl]methylphosphonic acid
SMILESC/C(=C/C(=O)Nc1ccc(CP(=O)(O)O)cc1)c1cnn(C)c1-c1ccc(F)cc1
InChIInChI=1S/C21H21FN3O4P/c1-14(19-12-23-25(2)21(19)16-5-7-17(22)8-6-16)11-20(26)24-18-9-3-15(4-10-18)13-30(27,28)29/h3-12H,13H2,1-2H3,(H,24,26)(H2,27,28,29)/b14-11-
InChIKeyPRVZETBFDQWSKP-KAMYIIQDSA-N
MW429.39 g/mol
LogP3.95
Rot. Bonds6

About [4-[[(Z)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]but-2-enoyl]amino]phenyl]methylphosphonic acid

[4-[[(Z)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]but-2-enoyl]amino]phenyl]methylphosphonic acid (PubChem CID 69209271) has the molecular formula C21H21FN3O4P and a molecular weight of 429.39 g/mol. Its IUPAC name is [4-[[(Z)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]but-2-enoyl]amino]phenyl]methylphosphonic acid.

Molecular Properties

Compound Name[4-[[(Z)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]but-2-enoyl]amino]phenyl]methylphosphonic acid
PubChem CID69209271
Molecular FormulaC21H21FN3O4P
Molecular Weight429.39 g/mol
Exact Mass429.13
IUPAC Name[4-[[(Z)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]but-2-enoyl]amino]phenyl]methylphosphonic acid
SMILESC/C(=C/C(=O)Nc1ccc(CP(=O)(O)O)cc1)c1cnn(C)c1-c1ccc(F)cc1
InChIInChI=1S/C21H21FN3O4P/c1-14(19-12-23-25(2)21(19)16-5-7-17(22)8-6-16)11-20(26)24-18-9-3-15(4-10-18)13-30(27,28)29/h3-12H,13H2,1-2H3,(H,24,26)(H2,27,28,29)/b14-11-
InChIKeyPRVZETBFDQWSKP-KAMYIIQDSA-N
XLogP3.95
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 53.95
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 [4-[[(Z)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]but-2-enoyl]amino]phenyl]methylphosphonic acid?
The IUPAC name of [4-[[(Z)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]but-2-enoyl]amino]phenyl]methylphosphonic acid (CID 69209271) is [4-[[(Z)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]but-2-enoyl]amino]phenyl]methylphosphonic acid.
What is the SMILES notation for [4-[[(Z)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]but-2-enoyl]amino]phenyl]methylphosphonic acid?
The canonical SMILES for [4-[[(Z)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]but-2-enoyl]amino]phenyl]methylphosphonic acid is C/C(=C/C(=O)Nc1ccc(CP(=O)(O)O)cc1)c1cnn(C)c1-c1ccc(F)cc1.
What is the InChIKey of [4-[[(Z)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]but-2-enoyl]amino]phenyl]methylphosphonic acid?
The InChIKey is PRVZETBFDQWSKP-KAMYIIQDSA-N. The full InChI is InChI=1S/C21H21FN3O4P/c1-14(19-12-23-25(2)21(19)16-5-7-17(22)8-6-16)11-20(26)24-18-9-3-15(4-10-18)13-30(27,28)29/h3-12H,13H2,1-2H3,(H,24,26)(H2,27,28,29)/b14-11-.
What are the key properties of [4-[[(Z)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]but-2-enoyl]amino]phenyl]methylphosphonic acid?
[4-[[(Z)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]but-2-enoyl]amino]phenyl]methylphosphonic acid has a molecular weight of 429.39 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(Z)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]but-2-enoyl]amino]phenyl]methylphosphonic acid is sourced from PubChem (CID 69209271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).