(E)-N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enamide

C25H27F3N3O4P — CID 87734137

IUPAC(E)-N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enamide
SMILESCCOP(=O)(Cc1ccc(NC(=O)/C=C/c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)cc1)OCC
InChIInChI=1S/C25H27F3N3O4P/c1-4-34-36(33,35-5-2)17-18-6-13-22(14-7-18)30-23(32)15-10-20-16-29-31(3)24(20)19-8-11-21(12-9-19)25(26,27)28/h6-16H,4-5,17H2,1-3H3,(H,30,32)/b15-10+
InChIKeyZKTLAYQNICISRR-XNTDXEJSSA-N
MW521.48 g/mol
LogP6.52
Rot. Bonds10

About (E)-N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enamide

(E)-N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enamide (PubChem CID 87734137) has the molecular formula C25H27F3N3O4P and a molecular weight of 521.48 g/mol. Its IUPAC name is (E)-N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enamide
PubChem CID87734137
Molecular FormulaC25H27F3N3O4P
Molecular Weight521.48 g/mol
Exact Mass521.17
IUPAC Name(E)-N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enamide
SMILESCCOP(=O)(Cc1ccc(NC(=O)/C=C/c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)cc1)OCC
InChIInChI=1S/C25H27F3N3O4P/c1-4-34-36(33,35-5-2)17-18-6-13-22(14-7-18)30-23(32)15-10-20-16-29-31(3)24(20)19-8-11-21(12-9-19)25(26,27)28/h6-16H,4-5,17H2,1-3H3,(H,30,32)/b15-10+
InChIKeyZKTLAYQNICISRR-XNTDXEJSSA-N
XLogP6.52
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.48
LogP ≤ 56.52
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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Related Compounds

(E)-N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(3-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
CID 87734147
N-[4-(diethoxyphosphorylmethyl)phenyl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide
CID 90963419
(E)-3-[5-(3-chlorophenyl)-1-methylpyrazol-4-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]prop-2-enamide
CID 87734747
(E)-3-[5-(4-bromophenyl)-1-methylpyrazol-4-yl]-N-[4-(dimethoxyphosphorylmethyl)phenyl]prop-2-enamide
CID 87734697
[4-[[(Z)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid
CID 69207730
2-[4-[3-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]prop-2-enoylamino]phenyl]propan-2-ylphosphonic acid
CID 69209114
3-[4-[3-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]prop-2-enoylamino]phenyl]pentan-3-ylphosphonic acid
CID 69209202
3-[4-[[(E)-3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid
CID 69209235
[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
N-[4-(dimethoxyphosphorylmethyl)phenyl]-3-(1-methyl-5-naphthalen-1-ylpyrazol-4-yl)prop-2-enamide
CID 90717023
3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(1,3-thiazol-2-ylmethyl)phenyl]prop-2-enamide
CID 69207970

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enamide (CID 87734137) is (E)-N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enamide is CCOP(=O)(Cc1ccc(NC(=O)/C=C/c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)cc1)OCC.
What is the InChIKey of (E)-N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enamide?
The InChIKey is ZKTLAYQNICISRR-XNTDXEJSSA-N. The full InChI is InChI=1S/C25H27F3N3O4P/c1-4-34-36(33,35-5-2)17-18-6-13-22(14-7-18)30-23(32)15-10-20-16-29-31(3)24(20)19-8-11-21(12-9-19)25(26,27)28/h6-16H,4-5,17H2,1-3H3,(H,30,32)/b15-10+.
What are the key properties of (E)-N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enamide?
(E)-N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enamide has a molecular weight of 521.48 g/mol, XLogP of 6.52, 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-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 87734137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).