3-[4-[[(E)-3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid

C24H27ClN3O4P — CID 69209235

IUPAC3-[4-[[(E)-3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid
SMILESCCC(CC)(c1ccc(NC(=O)/C=C/c2cnn(C)c2-c2ccc(Cl)cc2)cc1)P(=O)(O)O
InChIInChI=1S/C24H27ClN3O4P/c1-4-24(5-2,33(30,31)32)19-9-13-21(14-10-19)27-22(29)15-8-18-16-26-28(3)23(18)17-6-11-20(25)12-7-17/h6-16H,4-5H2,1-3H3,(H,27,29)(H2,30,31,32)/b15-8+
InChIKeyRLYLBCUIGXCHSN-OVCLIPMQSA-N
MW487.92 g/mol
LogP5.59
Rot. Bonds8

About 3-[4-[[(E)-3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid

3-[4-[[(E)-3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid (PubChem CID 69209235) has the molecular formula C24H27ClN3O4P and a molecular weight of 487.92 g/mol. Its IUPAC name is 3-[4-[[(E)-3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid.

Molecular Properties

Compound Name3-[4-[[(E)-3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid
PubChem CID69209235
Molecular FormulaC24H27ClN3O4P
Molecular Weight487.92 g/mol
Exact Mass487.14
IUPAC Name3-[4-[[(E)-3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid
SMILESCCC(CC)(c1ccc(NC(=O)/C=C/c2cnn(C)c2-c2ccc(Cl)cc2)cc1)P(=O)(O)O
InChIInChI=1S/C24H27ClN3O4P/c1-4-24(5-2,33(30,31)32)19-9-13-21(14-10-19)27-22(29)15-8-18-16-26-28(3)23(18)17-6-11-20(25)12-7-17/h6-16H,4-5H2,1-3H3,(H,27,29)(H2,30,31,32)/b15-8+
InChIKeyRLYLBCUIGXCHSN-OVCLIPMQSA-N
XLogP5.59
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.92
LogP ≤ 55.59
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

3-[4-[3-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]prop-2-enoylamino]phenyl]pentan-3-ylphosphonic acid
CID 69209202
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
3-[4-[[(E)-3-[1-benzyl-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid
CID 69207761
3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoic acid
CID 69206018
(E)-3-[5-(4-bromophenyl)-1-methylpyrazol-4-yl]-N-[4-(dimethoxyphosphorylmethyl)phenyl]prop-2-enamide
CID 87734697
(E)-3-[5-(3-chlorophenyl)-1-methylpyrazol-4-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]prop-2-enamide
CID 87734747
[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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(E)-3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid?
The IUPAC name of 3-[4-[[(E)-3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid (CID 69209235) is 3-[4-[[(E)-3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid.
What is the SMILES notation for 3-[4-[[(E)-3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid?
The canonical SMILES for 3-[4-[[(E)-3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid is CCC(CC)(c1ccc(NC(=O)/C=C/c2cnn(C)c2-c2ccc(Cl)cc2)cc1)P(=O)(O)O.
What is the InChIKey of 3-[4-[[(E)-3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid?
The InChIKey is RLYLBCUIGXCHSN-OVCLIPMQSA-N. The full InChI is InChI=1S/C24H27ClN3O4P/c1-4-24(5-2,33(30,31)32)19-9-13-21(14-10-19)27-22(29)15-8-18-16-26-28(3)23(18)17-6-11-20(25)12-7-17/h6-16H,4-5H2,1-3H3,(H,27,29)(H2,30,31,32)/b15-8+.
What are the key properties of 3-[4-[[(E)-3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid?
3-[4-[[(E)-3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid has a molecular weight of 487.92 g/mol, XLogP of 5.59, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(E)-3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid is sourced from PubChem (CID 69209235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).