(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enamide

C20H17F3N4O2 — CID 94145652

IUPAC(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)Nc1cc(C(F)(F)F)c[nH]c1=O
InChIInChI=1S/C20H17F3N4O2/c1-12-16(13(2)27(26-12)15-6-4-3-5-7-15)8-9-18(28)25-17-10-14(20(21,22)23)11-24-19(17)29/h3-11H,1-2H3,(H,24,29)(H,25,28)/b9-8+
InChIKeyPWSIIRWUSNXVHJ-CMDGGOBGSA-N
MW402.38 g/mol
LogP3.85
Rot. Bonds4

About (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enamide

(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enamide (PubChem CID 94145652) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enamide
PubChem CID94145652
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC Name(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)Nc1cc(C(F)(F)F)c[nH]c1=O
InChIInChI=1S/C20H17F3N4O2/c1-12-16(13(2)27(26-12)15-6-4-3-5-7-15)8-9-18(28)25-17-10-14(20(21,22)23)11-24-19(17)29/h3-11H,1-2H3,(H,24,29)(H,25,28)/b9-8+
InChIKeyPWSIIRWUSNXVHJ-CMDGGOBGSA-N
XLogP3.85
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2,4-difluorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 26359677
(E)-N-(2-bromophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 26719106
(E)-N-(2-bromo-4-fluorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 52653662
(E)-N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 55727022
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-fluorophenyl)prop-2-enamide
CID 26086463
(E)-N-[2-(difluoromethoxy)phenyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 26894983
N-[4-[[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 43038197
(E)-N-(5-fluoro-2-methylphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 7961498
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide
CID 78837252
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 26086243
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 75266589
N'-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]-1H-pyrrole-2-carbohydrazide
CID 78812955

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enamide (CID 94145652) is (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enamide is Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)Nc1cc(C(F)(F)F)c[nH]c1=O.
What is the InChIKey of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enamide?
The InChIKey is PWSIIRWUSNXVHJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c1-12-16(13(2)27(26-12)15-6-4-3-5-7-15)8-9-18(28)25-17-10-14(20(21,22)23)11-24-19(17)29/h3-11H,1-2H3,(H,24,29)(H,25,28)/b9-8+.
What are the key properties of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enamide?
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enamide has a molecular weight of 402.38 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enamide is sourced from PubChem (CID 94145652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).