[4-[[(E)-3-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid

C20H19FN3O4P — CID 69207751

IUPAC[4-[[(E)-3-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid
SMILESCn1cc(/C=C/C(=O)Nc2ccc(CP(=O)(O)O)cc2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C20H19FN3O4P/c1-24-12-16(20(23-24)15-4-7-17(21)8-5-15)6-11-19(25)22-18-9-2-14(3-10-18)13-29(26,27)28/h2-12H,13H2,1H3,(H,22,25)(H2,26,27,28)/b11-6+
InChIKeyCRBWKTCBFTVDES-IZZDOVSWSA-N
MW415.36 g/mol
LogP3.56
Rot. Bonds6

About [4-[[(E)-3-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid

[4-[[(E)-3-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid (PubChem CID 69207751) has the molecular formula C20H19FN3O4P and a molecular weight of 415.36 g/mol. Its IUPAC name is [4-[[(E)-3-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid.

Molecular Properties

Compound Name[4-[[(E)-3-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid
PubChem CID69207751
Molecular FormulaC20H19FN3O4P
Molecular Weight415.36 g/mol
Exact Mass415.11
IUPAC Name[4-[[(E)-3-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid
SMILESCn1cc(/C=C/C(=O)Nc2ccc(CP(=O)(O)O)cc2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C20H19FN3O4P/c1-24-12-16(20(23-24)15-4-7-17(21)8-5-15)6-11-19(25)22-18-9-2-14(3-10-18)13-29(26,27)28/h2-12H,13H2,1H3,(H,22,25)(H2,26,27,28)/b11-6+
InChIKeyCRBWKTCBFTVDES-IZZDOVSWSA-N
XLogP3.56
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 53.56
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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Related Compounds

[4-[[(Z)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid
CID 69207730
3-[4-[3-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoylamino]phenyl]pentan-3-ylphosphonic acid
CID 69206940
[4-[[(E)-3-[4-(4-fluorophenyl)thiadiazol-5-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid
CID 69209193
3-[4-[[(E)-3-[1-benzyl-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid
CID 69207761
[4-[[(Z)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]but-2-enoyl]amino]phenyl]methylphosphonic acid
CID 69209271
(E)-N-(4-acetylphenyl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide
CID 2091036
N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[1-ethyl-5-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide
CID 90905866
(E)-N-[4-[(4-ethylimidazol-1-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
CID 69208690
[4-[[(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylcarbamic acid
CID 69207759
(E)-N-(3,5-dimethylphenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2558829
3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(2-methyltetrazol-5-yl)methyl]phenyl]prop-2-enamide
CID 69209157
(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)methyl]phenyl]prop-2-enamide
CID 69209384

Frequently Asked Questions

What is the IUPAC name of [4-[[(E)-3-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid?
The IUPAC name of [4-[[(E)-3-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid (CID 69207751) is [4-[[(E)-3-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid.
What is the SMILES notation for [4-[[(E)-3-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid?
The canonical SMILES for [4-[[(E)-3-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid is Cn1cc(/C=C/C(=O)Nc2ccc(CP(=O)(O)O)cc2)c(-c2ccc(F)cc2)n1.
What is the InChIKey of [4-[[(E)-3-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid?
The InChIKey is CRBWKTCBFTVDES-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H19FN3O4P/c1-24-12-16(20(23-24)15-4-7-17(21)8-5-15)6-11-19(25)22-18-9-2-14(3-10-18)13-29(26,27)28/h2-12H,13H2,1H3,(H,22,25)(H2,26,27,28)/b11-6+.
What are the key properties of [4-[[(E)-3-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid?
[4-[[(E)-3-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid has a molecular weight of 415.36 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(E)-3-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid is sourced from PubChem (CID 69207751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).