N-[4-(dimethoxyphosphorylmethyl)phenyl]-3-(1-methyl-5-naphthalen-1-ylpyrazol-4-yl)prop-2-enamide

C26H26N3O4P — CID 90717023

IUPACN-[4-(dimethoxyphosphorylmethyl)phenyl]-3-(1-methyl-5-naphthalen-1-ylpyrazol-4-yl)prop-2-enamide
SMILESCOP(=O)(Cc1ccc(NC(=O)C=Cc2cnn(C)c2-c2cccc3ccccc23)cc1)OC
InChIInChI=1S/C26H26N3O4P/c1-29-26(24-10-6-8-20-7-4-5-9-23(20)24)21(17-27-29)13-16-25(30)28-22-14-11-19(12-15-22)18-34(31,32-2)33-3/h4-17H,18H2,1-3H3,(H,28,30)
InChIKeyLZQOKSFXCPLRFI-UHFFFAOYSA-N
MW475.49 g/mol
LogP5.88
Rot. Bonds8

About N-[4-(dimethoxyphosphorylmethyl)phenyl]-3-(1-methyl-5-naphthalen-1-ylpyrazol-4-yl)prop-2-enamide

N-[4-(dimethoxyphosphorylmethyl)phenyl]-3-(1-methyl-5-naphthalen-1-ylpyrazol-4-yl)prop-2-enamide (PubChem CID 90717023) has the molecular formula C26H26N3O4P and a molecular weight of 475.49 g/mol. Its IUPAC name is N-[4-(dimethoxyphosphorylmethyl)phenyl]-3-(1-methyl-5-naphthalen-1-ylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[4-(dimethoxyphosphorylmethyl)phenyl]-3-(1-methyl-5-naphthalen-1-ylpyrazol-4-yl)prop-2-enamide
PubChem CID90717023
Molecular FormulaC26H26N3O4P
Molecular Weight475.49 g/mol
Exact Mass475.17
IUPAC NameN-[4-(dimethoxyphosphorylmethyl)phenyl]-3-(1-methyl-5-naphthalen-1-ylpyrazol-4-yl)prop-2-enamide
SMILESCOP(=O)(Cc1ccc(NC(=O)C=Cc2cnn(C)c2-c2cccc3ccccc23)cc1)OC
InChIInChI=1S/C26H26N3O4P/c1-29-26(24-10-6-8-20-7-4-5-9-23(20)24)21(17-27-29)13-16-25(30)28-22-14-11-19(12-15-22)18-34(31,32-2)33-3/h4-17H,18H2,1-3H3,(H,28,30)
InChIKeyLZQOKSFXCPLRFI-UHFFFAOYSA-N
XLogP5.88
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.49
LogP ≤ 55.88
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)-3-[5-(4-bromophenyl)-1-methylpyrazol-4-yl]-N-[4-(dimethoxyphosphorylmethyl)phenyl]prop-2-enamide
CID 87734697
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
(E)-N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enamide
CID 87734137
[4-[[(Z)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid
CID 69207730
N-(4-methoxyphenyl)-3-naphthalen-1-ylprop-2-enamide
CID 680988
N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[1-ethyl-5-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide
CID 90905866
3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(indazol-1-ylmethyl)phenyl]prop-2-enamide
CID 69208874
(E)-N-(4-hydroxyphenyl)-3-naphthalen-1-ylprop-2-enamide
CID 102534918
[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

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethoxyphosphorylmethyl)phenyl]-3-(1-methyl-5-naphthalen-1-ylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of N-[4-(dimethoxyphosphorylmethyl)phenyl]-3-(1-methyl-5-naphthalen-1-ylpyrazol-4-yl)prop-2-enamide (CID 90717023) is N-[4-(dimethoxyphosphorylmethyl)phenyl]-3-(1-methyl-5-naphthalen-1-ylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for N-[4-(dimethoxyphosphorylmethyl)phenyl]-3-(1-methyl-5-naphthalen-1-ylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for N-[4-(dimethoxyphosphorylmethyl)phenyl]-3-(1-methyl-5-naphthalen-1-ylpyrazol-4-yl)prop-2-enamide is COP(=O)(Cc1ccc(NC(=O)C=Cc2cnn(C)c2-c2cccc3ccccc23)cc1)OC.
What is the InChIKey of N-[4-(dimethoxyphosphorylmethyl)phenyl]-3-(1-methyl-5-naphthalen-1-ylpyrazol-4-yl)prop-2-enamide?
The InChIKey is LZQOKSFXCPLRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N3O4P/c1-29-26(24-10-6-8-20-7-4-5-9-23(20)24)21(17-27-29)13-16-25(30)28-22-14-11-19(12-15-22)18-34(31,32-2)33-3/h4-17H,18H2,1-3H3,(H,28,30).
What are the key properties of N-[4-(dimethoxyphosphorylmethyl)phenyl]-3-(1-methyl-5-naphthalen-1-ylpyrazol-4-yl)prop-2-enamide?
N-[4-(dimethoxyphosphorylmethyl)phenyl]-3-(1-methyl-5-naphthalen-1-ylpyrazol-4-yl)prop-2-enamide has a molecular weight of 475.49 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethoxyphosphorylmethyl)phenyl]-3-(1-methyl-5-naphthalen-1-ylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 90717023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).