(E)-N-[4-[(4-ethylimidazol-1-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide

C25H24FN5O — CID 69208690

IUPAC(E)-N-[4-[(4-ethylimidazol-1-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
SMILESCCc1cn(Cc2ccc(NC(=O)/C=C/c3cnn(C)c3-c3ccc(F)cc3)cc2)cn1
InChIInChI=1S/C25H24FN5O/c1-3-22-16-31(17-27-22)15-18-4-11-23(12-5-18)29-24(32)13-8-20-14-28-30(2)25(20)19-6-9-21(26)10-7-19/h4-14,16-17H,3,15H2,1-2H3,(H,29,32)/b13-8+
InChIKeyBCKIUBHPMFTMHH-MDWZMJQESA-N
MW429.50 g/mol
LogP4.69
Rot. Bonds7

About (E)-N-[4-[(4-ethylimidazol-1-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide

(E)-N-[4-[(4-ethylimidazol-1-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide (PubChem CID 69208690) has the molecular formula C25H24FN5O and a molecular weight of 429.50 g/mol. Its IUPAC name is (E)-N-[4-[(4-ethylimidazol-1-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(4-ethylimidazol-1-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
PubChem CID69208690
Molecular FormulaC25H24FN5O
Molecular Weight429.50 g/mol
Exact Mass429.20
IUPAC Name(E)-N-[4-[(4-ethylimidazol-1-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
SMILESCCc1cn(Cc2ccc(NC(=O)/C=C/c3cnn(C)c3-c3ccc(F)cc3)cc2)cn1
InChIInChI=1S/C25H24FN5O/c1-3-22-16-31(17-27-22)15-18-4-11-23(12-5-18)29-24(32)13-8-20-14-28-30(2)25(20)19-6-9-21(26)10-7-19/h4-14,16-17H,3,15H2,1-2H3,(H,29,32)/b13-8+
InChIKeyBCKIUBHPMFTMHH-MDWZMJQESA-N
XLogP4.69
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(indazol-1-ylmethyl)phenyl]prop-2-enamide
CID 69208874
[4-[[(Z)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid
CID 69207730
[4-[[(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylcarbamic acid
CID 69207759
(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
3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(2-methyltetrazol-5-yl)methyl]phenyl]prop-2-enamide
CID 69209157
3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(1,3-thiazol-2-ylmethyl)phenyl]prop-2-enamide
CID 69207970
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-sulfamoylphenyl)prop-2-enamide
CID 69206042
N-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
CID 69206895
N-[4-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
CID 173148155
(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(1-methyltetrazol-5-yl)sulfinylmethyl]phenyl]prop-2-enamide
CID 69205482
3-(1,5-dimethylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 5234112

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(4-ethylimidazol-1-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-N-[4-[(4-ethylimidazol-1-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide (CID 69208690) is (E)-N-[4-[(4-ethylimidazol-1-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[(4-ethylimidazol-1-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[4-[(4-ethylimidazol-1-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide is CCc1cn(Cc2ccc(NC(=O)/C=C/c3cnn(C)c3-c3ccc(F)cc3)cc2)cn1.
What is the InChIKey of (E)-N-[4-[(4-ethylimidazol-1-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide?
The InChIKey is BCKIUBHPMFTMHH-MDWZMJQESA-N. The full InChI is InChI=1S/C25H24FN5O/c1-3-22-16-31(17-27-22)15-18-4-11-23(12-5-18)29-24(32)13-8-20-14-28-30(2)25(20)19-6-9-21(26)10-7-19/h4-14,16-17H,3,15H2,1-2H3,(H,29,32)/b13-8+.
What are the key properties of (E)-N-[4-[(4-ethylimidazol-1-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide?
(E)-N-[4-[(4-ethylimidazol-1-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide has a molecular weight of 429.50 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(4-ethylimidazol-1-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 69208690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).