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

C25H29FN3O4P — CID 90905866

IUPACN-[4-(diethoxyphosphorylmethyl)phenyl]-3-[1-ethyl-5-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide
SMILESCCOP(=O)(Cc1ccc(NC(=O)C=Cc2cnn(CC)c2-c2ccc(F)cc2)cc1)OCC
InChIInChI=1S/C25H29FN3O4P/c1-4-29-25(20-9-12-22(26)13-10-20)21(17-27-29)11-16-24(30)28-23-14-7-19(8-15-23)18-34(31,32-5-2)33-6-3/h7-17H,4-6,18H2,1-3H3,(H,28,30)
InChIKeyITPHBHPZTHQNNY-UHFFFAOYSA-N
MW485.50 g/mol
LogP6.13
Rot. Bonds11

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

N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[1-ethyl-5-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide (PubChem CID 90905866) has the molecular formula C25H29FN3O4P and a molecular weight of 485.50 g/mol. Its IUPAC name is N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[1-ethyl-5-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(diethoxyphosphorylmethyl)phenyl]-3-[1-ethyl-5-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide
PubChem CID90905866
Molecular FormulaC25H29FN3O4P
Molecular Weight485.50 g/mol
Exact Mass485.19
IUPAC NameN-[4-(diethoxyphosphorylmethyl)phenyl]-3-[1-ethyl-5-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide
SMILESCCOP(=O)(Cc1ccc(NC(=O)C=Cc2cnn(CC)c2-c2ccc(F)cc2)cc1)OCC
InChIInChI=1S/C25H29FN3O4P/c1-4-29-25(20-9-12-22(26)13-10-20)21(17-27-29)11-16-24(30)28-23-14-7-19(8-15-23)18-34(31,32-5-2)33-6-3/h7-17H,4-6,18H2,1-3H3,(H,28,30)
InChIKeyITPHBHPZTHQNNY-UHFFFAOYSA-N
XLogP6.13
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.50
LogP ≤ 56.13
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-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enamide
CID 87734137
(E)-N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(3-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
CID 87734147
[4-[[(Z)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid
CID 69207730
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-[[(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylcarbamic acid
CID 69207759
3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(indazol-1-ylmethyl)phenyl]prop-2-enamide
CID 69208874
3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(1,3-thiazol-2-ylmethyl)phenyl]prop-2-enamide
CID 69207970
[4-[[(E)-3-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid
CID 69207751
N-[4-(tert-butylsulfinylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
CID 69208651
3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(2-methyltetrazol-5-yl)methyl]phenyl]prop-2-enamide
CID 69209157

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[1-ethyl-5-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide?
The IUPAC name of N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[1-ethyl-5-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide (CID 90905866) is N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[1-ethyl-5-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[1-ethyl-5-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[1-ethyl-5-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide is CCOP(=O)(Cc1ccc(NC(=O)C=Cc2cnn(CC)c2-c2ccc(F)cc2)cc1)OCC.
What is the InChIKey of N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[1-ethyl-5-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide?
The InChIKey is ITPHBHPZTHQNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN3O4P/c1-4-29-25(20-9-12-22(26)13-10-20)21(17-27-29)11-16-24(30)28-23-14-7-19(8-15-23)18-34(31,32-5-2)33-6-3/h7-17H,4-6,18H2,1-3H3,(H,28,30).
What are the key properties of N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[1-ethyl-5-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide?
N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[1-ethyl-5-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide has a molecular weight of 485.50 g/mol, XLogP of 6.13, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[1-ethyl-5-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 90905866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).