(E)-N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(3-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide

C24H27FN3O4P — CID 87734147

IUPAC(E)-N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(3-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
SMILESCCOP(=O)(Cc1ccc(NC(=O)/C=C/c2cnn(C)c2-c2cccc(F)c2)cc1)OCC
InChIInChI=1S/C24H27FN3O4P/c1-4-31-33(30,32-5-2)17-18-9-12-22(13-10-18)27-23(29)14-11-20-16-26-28(3)24(20)19-7-6-8-21(25)15-19/h6-16H,4-5,17H2,1-3H3,(H,27,29)/b14-11+
InChIKeyWNXIKAIRNVUORQ-SDNWHVSQSA-N
MW471.47 g/mol
LogP5.64
Rot. Bonds10

About (E)-N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(3-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide

(E)-N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(3-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide (PubChem CID 87734147) has the molecular formula C24H27FN3O4P and a molecular weight of 471.47 g/mol. Its IUPAC name is (E)-N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(3-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(3-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
PubChem CID87734147
Molecular FormulaC24H27FN3O4P
Molecular Weight471.47 g/mol
Exact Mass471.17
IUPAC Name(E)-N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(3-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
SMILESCCOP(=O)(Cc1ccc(NC(=O)/C=C/c2cnn(C)c2-c2cccc(F)c2)cc1)OCC
InChIInChI=1S/C24H27FN3O4P/c1-4-31-33(30,32-5-2)17-18-9-12-22(13-10-18)27-23(29)14-11-20-16-26-28(3)24(20)19-7-6-8-21(25)15-19/h6-16H,4-5,17H2,1-3H3,(H,27,29)/b14-11+
InChIKeyWNXIKAIRNVUORQ-SDNWHVSQSA-N
XLogP5.64
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.47
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (E)-N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(3-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(3-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide (CID 87734147) is (E)-N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(3-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(3-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(3-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide is CCOP(=O)(Cc1ccc(NC(=O)/C=C/c2cnn(C)c2-c2cccc(F)c2)cc1)OCC.
What is the InChIKey of (E)-N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(3-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide?
The InChIKey is WNXIKAIRNVUORQ-SDNWHVSQSA-N. The full InChI is InChI=1S/C24H27FN3O4P/c1-4-31-33(30,32-5-2)17-18-9-12-22(13-10-18)27-23(29)14-11-20-16-26-28(3)24(20)19-7-6-8-21(25)15-19/h6-16H,4-5,17H2,1-3H3,(H,27,29)/b14-11+.
What are the key properties of (E)-N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(3-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide?
(E)-N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(3-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide has a molecular weight of 471.47 g/mol, XLogP of 5.64, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(3-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 87734147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).