3-[4-[3-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]prop-2-enoylamino]phenyl]pentan-3-ylphosphonic acid

C25H30N3O5P — CID 69209202

IUPAC3-[4-[3-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]prop-2-enoylamino]phenyl]pentan-3-ylphosphonic acid
SMILESCCC(CC)(c1ccc(NC(=O)C=Cc2cnn(C)c2-c2ccc(OC)cc2)cc1)P(=O)(O)O
InChIInChI=1S/C25H30N3O5P/c1-5-25(6-2,34(30,31)32)20-10-12-21(13-11-20)27-23(29)16-9-19-17-26-28(3)24(19)18-7-14-22(33-4)15-8-18/h7-17H,5-6H2,1-4H3,(H,27,29)(H2,30,31,32)
InChIKeyYSZFVBOWFXKTKN-UHFFFAOYSA-N
MW483.51 g/mol
LogP4.94
Rot. Bonds9

About 3-[4-[3-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]prop-2-enoylamino]phenyl]pentan-3-ylphosphonic acid

3-[4-[3-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]prop-2-enoylamino]phenyl]pentan-3-ylphosphonic acid (PubChem CID 69209202) has the molecular formula C25H30N3O5P and a molecular weight of 483.51 g/mol. Its IUPAC name is 3-[4-[3-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]prop-2-enoylamino]phenyl]pentan-3-ylphosphonic acid.

Molecular Properties

Compound Name3-[4-[3-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]prop-2-enoylamino]phenyl]pentan-3-ylphosphonic acid
PubChem CID69209202
Molecular FormulaC25H30N3O5P
Molecular Weight483.51 g/mol
Exact Mass483.19
IUPAC Name3-[4-[3-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]prop-2-enoylamino]phenyl]pentan-3-ylphosphonic acid
SMILESCCC(CC)(c1ccc(NC(=O)C=Cc2cnn(C)c2-c2ccc(OC)cc2)cc1)P(=O)(O)O
InChIInChI=1S/C25H30N3O5P/c1-5-25(6-2,34(30,31)32)20-10-12-21(13-11-20)27-23(29)16-9-19-17-26-28(3)24(19)18-7-14-22(33-4)15-8-18/h7-17H,5-6H2,1-4H3,(H,27,29)(H2,30,31,32)
InChIKeyYSZFVBOWFXKTKN-UHFFFAOYSA-N
XLogP4.94
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-[4-[[(E)-3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid
CID 69209235
2-[4-[3-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]prop-2-enoylamino]phenyl]propan-2-ylphosphonic acid
CID 69209114
3-[4-[3-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoylamino]phenyl]pentan-3-ylphosphonic acid
CID 69206940
(E)-N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enamide
CID 87734137
[4-[[(Z)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid
CID 69207730
(E)-3-[5-(4-bromophenyl)-1-methylpyrazol-4-yl]-N-[4-(dimethoxyphosphorylmethyl)phenyl]prop-2-enamide
CID 87734697
3-[4-[[(E)-3-[1-benzyl-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid
CID 69207761
N-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
CID 69206895
[4-[[(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylcarbamic acid
CID 69207759
N-[4-(tert-butylsulfinylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
CID 69208651
(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 69206042
N-[4-(diethoxyphosphorylmethyl)phenyl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide
CID 90963419

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]prop-2-enoylamino]phenyl]pentan-3-ylphosphonic acid?
The IUPAC name of 3-[4-[3-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]prop-2-enoylamino]phenyl]pentan-3-ylphosphonic acid (CID 69209202) is 3-[4-[3-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]prop-2-enoylamino]phenyl]pentan-3-ylphosphonic acid.
What is the SMILES notation for 3-[4-[3-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]prop-2-enoylamino]phenyl]pentan-3-ylphosphonic acid?
The canonical SMILES for 3-[4-[3-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]prop-2-enoylamino]phenyl]pentan-3-ylphosphonic acid is CCC(CC)(c1ccc(NC(=O)C=Cc2cnn(C)c2-c2ccc(OC)cc2)cc1)P(=O)(O)O.
What is the InChIKey of 3-[4-[3-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]prop-2-enoylamino]phenyl]pentan-3-ylphosphonic acid?
The InChIKey is YSZFVBOWFXKTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N3O5P/c1-5-25(6-2,34(30,31)32)20-10-12-21(13-11-20)27-23(29)16-9-19-17-26-28(3)24(19)18-7-14-22(33-4)15-8-18/h7-17H,5-6H2,1-4H3,(H,27,29)(H2,30,31,32).
What are the key properties of 3-[4-[3-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]prop-2-enoylamino]phenyl]pentan-3-ylphosphonic acid?
3-[4-[3-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]prop-2-enoylamino]phenyl]pentan-3-ylphosphonic acid has a molecular weight of 483.51 g/mol, XLogP of 4.94, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]prop-2-enoylamino]phenyl]pentan-3-ylphosphonic acid is sourced from PubChem (CID 69209202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).