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

C22H23BrN3O4P — CID 87734697

IUPAC(E)-3-[5-(4-bromophenyl)-1-methylpyrazol-4-yl]-N-[4-(dimethoxyphosphorylmethyl)phenyl]prop-2-enamide
SMILESCOP(=O)(Cc1ccc(NC(=O)/C=C/c2cnn(C)c2-c2ccc(Br)cc2)cc1)OC
InChIInChI=1S/C22H23BrN3O4P/c1-26-22(17-6-9-19(23)10-7-17)18(14-24-26)8-13-21(27)25-20-11-4-16(5-12-20)15-31(28,29-2)30-3/h4-14H,15H2,1-3H3,(H,25,27)/b13-8+
InChIKeyWQIGBYCKOLJTEU-MDWZMJQESA-N
MW504.32 g/mol
LogP5.49
Rot. Bonds8

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

(E)-3-[5-(4-bromophenyl)-1-methylpyrazol-4-yl]-N-[4-(dimethoxyphosphorylmethyl)phenyl]prop-2-enamide (PubChem CID 87734697) has the molecular formula C22H23BrN3O4P and a molecular weight of 504.32 g/mol. Its IUPAC name is (E)-3-[5-(4-bromophenyl)-1-methylpyrazol-4-yl]-N-[4-(dimethoxyphosphorylmethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(4-bromophenyl)-1-methylpyrazol-4-yl]-N-[4-(dimethoxyphosphorylmethyl)phenyl]prop-2-enamide
PubChem CID87734697
Molecular FormulaC22H23BrN3O4P
Molecular Weight504.32 g/mol
Exact Mass503.06
IUPAC Name(E)-3-[5-(4-bromophenyl)-1-methylpyrazol-4-yl]-N-[4-(dimethoxyphosphorylmethyl)phenyl]prop-2-enamide
SMILESCOP(=O)(Cc1ccc(NC(=O)/C=C/c2cnn(C)c2-c2ccc(Br)cc2)cc1)OC
InChIInChI=1S/C22H23BrN3O4P/c1-26-22(17-6-9-19(23)10-7-17)18(14-24-26)8-13-21(27)25-20-11-4-16(5-12-20)15-31(28,29-2)30-3/h4-14H,15H2,1-3H3,(H,25,27)/b13-8+
InChIKeyWQIGBYCKOLJTEU-MDWZMJQESA-N
XLogP5.49
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.32
LogP ≤ 55.49
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

N-[4-(dimethoxyphosphorylmethyl)phenyl]-3-(1-methyl-5-naphthalen-1-ylpyrazol-4-yl)prop-2-enamide
CID 90717023
[4-[[(Z)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid
CID 69207730
(E)-N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enamide
CID 87734137
N-[4-(diethoxyphosphorylmethyl)phenyl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide
CID 90963419
(E)-N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(3-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
CID 87734147
(E)-3-[5-(3-chlorophenyl)-1-methylpyrazol-4-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]prop-2-enamide
CID 87734747
N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[1-ethyl-5-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide
CID 90905866
[4-[[(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylcarbamic acid
CID 69207759
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
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-[(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)methyl]phenyl]prop-2-enamide
CID 69209384

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-bromophenyl)-1-methylpyrazol-4-yl]-N-[4-(dimethoxyphosphorylmethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(4-bromophenyl)-1-methylpyrazol-4-yl]-N-[4-(dimethoxyphosphorylmethyl)phenyl]prop-2-enamide (CID 87734697) is (E)-3-[5-(4-bromophenyl)-1-methylpyrazol-4-yl]-N-[4-(dimethoxyphosphorylmethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(4-bromophenyl)-1-methylpyrazol-4-yl]-N-[4-(dimethoxyphosphorylmethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(4-bromophenyl)-1-methylpyrazol-4-yl]-N-[4-(dimethoxyphosphorylmethyl)phenyl]prop-2-enamide is COP(=O)(Cc1ccc(NC(=O)/C=C/c2cnn(C)c2-c2ccc(Br)cc2)cc1)OC.
What is the InChIKey of (E)-3-[5-(4-bromophenyl)-1-methylpyrazol-4-yl]-N-[4-(dimethoxyphosphorylmethyl)phenyl]prop-2-enamide?
The InChIKey is WQIGBYCKOLJTEU-MDWZMJQESA-N. The full InChI is InChI=1S/C22H23BrN3O4P/c1-26-22(17-6-9-19(23)10-7-17)18(14-24-26)8-13-21(27)25-20-11-4-16(5-12-20)15-31(28,29-2)30-3/h4-14H,15H2,1-3H3,(H,25,27)/b13-8+.
What are the key properties of (E)-3-[5-(4-bromophenyl)-1-methylpyrazol-4-yl]-N-[4-(dimethoxyphosphorylmethyl)phenyl]prop-2-enamide?
(E)-3-[5-(4-bromophenyl)-1-methylpyrazol-4-yl]-N-[4-(dimethoxyphosphorylmethyl)phenyl]prop-2-enamide has a molecular weight of 504.32 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-bromophenyl)-1-methylpyrazol-4-yl]-N-[4-(dimethoxyphosphorylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 87734697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).