(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxyethyl)-N-methylprop-2-enamide

C17H20FN3O2 — CID 110886170

IUPAC(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxyethyl)-N-methylprop-2-enamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)N(C)CCO
InChIInChI=1S/C17H20FN3O2/c1-12-16(8-9-17(23)20(3)10-11-22)13(2)21(19-12)15-6-4-14(18)5-7-15/h4-9,22H,10-11H2,1-3H3/b9-8+
InChIKeyYSEXGBRTJGYIME-CMDGGOBGSA-N
MW317.36 g/mol
LogP2.09
Rot. Bonds5

About (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxyethyl)-N-methylprop-2-enamide

(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxyethyl)-N-methylprop-2-enamide (PubChem CID 110886170) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxyethyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxyethyl)-N-methylprop-2-enamide
PubChem CID110886170
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxyethyl)-N-methylprop-2-enamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)N(C)CCO
InChIInChI=1S/C17H20FN3O2/c1-12-16(8-9-17(23)20(3)10-11-22)13(2)21(19-12)15-6-4-14(18)5-7-15/h4-9,22H,10-11H2,1-3H3/b9-8+
InChIKeyYSEXGBRTJGYIME-CMDGGOBGSA-N
XLogP2.09
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 47102587
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 55400438
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 55326475
(E)-N-(5-fluoro-2-methylphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 7961498
1-[4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 55336781
N-[4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]phenyl]ethanesulfonamide
CID 56528887
3-(dimethylamino)-N'-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]benzohydrazide
CID 30486986
S-[2-[[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56579927
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide
CID 9488301
N-(3,4-dichlorophenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 4968997
(E)-N-(1,1-dioxothiolan-3-yl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 55429860
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 26914489

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxyethyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxyethyl)-N-methylprop-2-enamide (CID 110886170) is (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxyethyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxyethyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxyethyl)-N-methylprop-2-enamide is Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)N(C)CCO.
What is the InChIKey of (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxyethyl)-N-methylprop-2-enamide?
The InChIKey is YSEXGBRTJGYIME-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-12-16(8-9-17(23)20(3)10-11-22)13(2)21(19-12)15-6-4-14(18)5-7-15/h4-9,22H,10-11H2,1-3H3/b9-8+.
What are the key properties of (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxyethyl)-N-methylprop-2-enamide?
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxyethyl)-N-methylprop-2-enamide has a molecular weight of 317.36 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxyethyl)-N-methylprop-2-enamide is sourced from PubChem (CID 110886170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).