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

C24H27ClN3O4P — CID 87734747

IUPAC(E)-3-[5-(3-chlorophenyl)-1-methylpyrazol-4-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]prop-2-enamide
SMILESCCOP(=O)(Cc1ccc(NC(=O)/C=C/c2cnn(C)c2-c2cccc(Cl)c2)cc1)OCC
InChIInChI=1S/C24H27ClN3O4P/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+
InChIKeyYLSKAYWEUGMYRH-SDNWHVSQSA-N
MW487.92 g/mol
LogP6.16
Rot. Bonds10

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

(E)-3-[5-(3-chlorophenyl)-1-methylpyrazol-4-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]prop-2-enamide (PubChem CID 87734747) has the molecular formula C24H27ClN3O4P and a molecular weight of 487.92 g/mol. Its IUPAC name is (E)-3-[5-(3-chlorophenyl)-1-methylpyrazol-4-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(3-chlorophenyl)-1-methylpyrazol-4-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]prop-2-enamide
PubChem CID87734747
Molecular FormulaC24H27ClN3O4P
Molecular Weight487.92 g/mol
Exact Mass487.14
IUPAC Name(E)-3-[5-(3-chlorophenyl)-1-methylpyrazol-4-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]prop-2-enamide
SMILESCCOP(=O)(Cc1ccc(NC(=O)/C=C/c2cnn(C)c2-c2cccc(Cl)c2)cc1)OCC
InChIInChI=1S/C24H27ClN3O4P/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+
InChIKeyYLSKAYWEUGMYRH-SDNWHVSQSA-N
XLogP6.16
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.92
LogP ≤ 56.16
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
(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
N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[1-ethyl-5-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide
CID 90905866
(E)-3-[5-(4-bromophenyl)-1-methylpyrazol-4-yl]-N-[4-(dimethoxyphosphorylmethyl)phenyl]prop-2-enamide
CID 87734697
N-[4-(dimethoxyphosphorylmethyl)phenyl]-3-(1-methyl-5-naphthalen-1-ylpyrazol-4-yl)prop-2-enamide
CID 90717023
(E)-3-[5-(3-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoic acid
CID 69209104
[4-[[(Z)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid
CID 69207730
3-[4-[[(E)-3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid
CID 69209235
5-(3-chlorophenyl)-1-methylpyrazole-4-carbaldehyde
CID 83822497
(E)-N-[4-[(4-ethylimidazol-1-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
CID 69208690
1-(4-chlorophenyl)-3-[3-(4-ethyl-1-methylpyrazol-5-yl)phenyl]urea
CID 10193666

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3-chlorophenyl)-1-methylpyrazol-4-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(3-chlorophenyl)-1-methylpyrazol-4-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]prop-2-enamide (CID 87734747) is (E)-3-[5-(3-chlorophenyl)-1-methylpyrazol-4-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(3-chlorophenyl)-1-methylpyrazol-4-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(3-chlorophenyl)-1-methylpyrazol-4-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]prop-2-enamide is CCOP(=O)(Cc1ccc(NC(=O)/C=C/c2cnn(C)c2-c2cccc(Cl)c2)cc1)OCC.
What is the InChIKey of (E)-3-[5-(3-chlorophenyl)-1-methylpyrazol-4-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]prop-2-enamide?
The InChIKey is YLSKAYWEUGMYRH-SDNWHVSQSA-N. The full InChI is InChI=1S/C24H27ClN3O4P/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)-3-[5-(3-chlorophenyl)-1-methylpyrazol-4-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]prop-2-enamide?
(E)-3-[5-(3-chlorophenyl)-1-methylpyrazol-4-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]prop-2-enamide has a molecular weight of 487.92 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3-chlorophenyl)-1-methylpyrazol-4-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 87734747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).