3-[4-[[(E)-3-[1-benzyl-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid

C30H31FN3O4P — CID 69207761

IUPAC3-[4-[[(E)-3-[1-benzyl-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid
SMILESCCC(CC)(c1ccc(NC(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2ccc(F)cc2)cc1)P(=O)(O)O
InChIInChI=1S/C30H31FN3O4P/c1-3-30(4-2,39(36,37)38)25-13-17-27(18-14-25)32-28(35)19-12-24-21-34(20-22-8-6-5-7-9-22)33-29(24)23-10-15-26(31)16-11-23/h5-19,21H,3-4,20H2,1-2H3,(H,32,35)(H2,36,37,38)/b19-12+
InChIKeyUWBSSCCQLVZNDV-XDHOZWIPSA-N
MW547.57 g/mol
LogP6.58
Rot. Bonds10

About 3-[4-[[(E)-3-[1-benzyl-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid

3-[4-[[(E)-3-[1-benzyl-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid (PubChem CID 69207761) has the molecular formula C30H31FN3O4P and a molecular weight of 547.57 g/mol. Its IUPAC name is 3-[4-[[(E)-3-[1-benzyl-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid.

Molecular Properties

Compound Name3-[4-[[(E)-3-[1-benzyl-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid
PubChem CID69207761
Molecular FormulaC30H31FN3O4P
Molecular Weight547.57 g/mol
Exact Mass547.20
IUPAC Name3-[4-[[(E)-3-[1-benzyl-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid
SMILESCCC(CC)(c1ccc(NC(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2ccc(F)cc2)cc1)P(=O)(O)O
InChIInChI=1S/C30H31FN3O4P/c1-3-30(4-2,39(36,37)38)25-13-17-27(18-14-25)32-28(35)19-12-24-21-34(20-22-8-6-5-7-9-22)33-29(24)23-10-15-26(31)16-11-23/h5-19,21H,3-4,20H2,1-2H3,(H,32,35)(H2,36,37,38)/b19-12+
InChIKeyUWBSSCCQLVZNDV-XDHOZWIPSA-N
XLogP6.58
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.57
LogP ≤ 56.58
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-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoylamino]phenyl]pentan-3-ylphosphonic acid
CID 69206940
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-(carbamoylamino)phenyl]prop-2-enamide
CID 46530484
[4-[[(E)-3-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid
CID 69207751
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-[(2-methoxyacetyl)amino]phenyl]prop-2-enamide
CID 35334651
3-[4-[[(E)-3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid
CID 69209235
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-methylsulfanylphenyl)prop-2-enamide
CID 37289245
3-[4-[3-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]prop-2-enoylamino]phenyl]pentan-3-ylphosphonic acid
CID 69209202
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9489284
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[2-(methanesulfonamido)phenyl]prop-2-enamide
CID 35368734
(E)-N-(4-acetylphenyl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide
CID 2091036
3-[3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoylamino]-2,2-dimethylpropanamide
CID 76868399
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 30845618

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(E)-3-[1-benzyl-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid?
The IUPAC name of 3-[4-[[(E)-3-[1-benzyl-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid (CID 69207761) is 3-[4-[[(E)-3-[1-benzyl-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid.
What is the SMILES notation for 3-[4-[[(E)-3-[1-benzyl-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid?
The canonical SMILES for 3-[4-[[(E)-3-[1-benzyl-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid is CCC(CC)(c1ccc(NC(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2ccc(F)cc2)cc1)P(=O)(O)O.
What is the InChIKey of 3-[4-[[(E)-3-[1-benzyl-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid?
The InChIKey is UWBSSCCQLVZNDV-XDHOZWIPSA-N. The full InChI is InChI=1S/C30H31FN3O4P/c1-3-30(4-2,39(36,37)38)25-13-17-27(18-14-25)32-28(35)19-12-24-21-34(20-22-8-6-5-7-9-22)33-29(24)23-10-15-26(31)16-11-23/h5-19,21H,3-4,20H2,1-2H3,(H,32,35)(H2,36,37,38)/b19-12+.
What are the key properties of 3-[4-[[(E)-3-[1-benzyl-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid?
3-[4-[[(E)-3-[1-benzyl-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid has a molecular weight of 547.57 g/mol, XLogP of 6.58, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(E)-3-[1-benzyl-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid is sourced from PubChem (CID 69207761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).