(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide

C21H26F3N3O — CID 56531461

IUPAC(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)N(CC(C)(C)C)CC(F)(F)F
InChIInChI=1S/C21H26F3N3O/c1-15-18(16(2)27(25-15)17-9-7-6-8-10-17)11-12-19(28)26(13-20(3,4)5)14-21(22,23)24/h6-12H,13-14H2,1-5H3/b12-11+
InChIKeyPFBOAXRKFQRRNL-VAWYXSNFSA-N
MW393.45 g/mol
LogP4.94
Rot. Bonds5

About (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide

(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide (PubChem CID 56531461) has the molecular formula C21H26F3N3O and a molecular weight of 393.45 g/mol. Its IUPAC name is (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
PubChem CID56531461
Molecular FormulaC21H26F3N3O
Molecular Weight393.45 g/mol
Exact Mass393.20
IUPAC Name(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)N(CC(C)(C)C)CC(F)(F)F
InChIInChI=1S/C21H26F3N3O/c1-15-18(16(2)27(25-15)17-9-7-6-8-10-17)11-12-19(28)26(13-20(3,4)5)14-21(22,23)24/h6-12H,13-14H2,1-5H3/b12-11+
InChIKeyPFBOAXRKFQRRNL-VAWYXSNFSA-N
XLogP4.94
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-benzyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethylprop-2-enamide
CID 42997386
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 75266589
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2403871
3-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoylamino]propanoic acid
CID 127265525
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9489262
(E,2Z)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-hydroxyiminobut-3-enoic acid
CID 10541113
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2-methylsulfonylethyl)prop-2-enamide
CID 51092268
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide
CID 9488301
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxyethyl)-N-methylprop-2-enamide
CID 110886170
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-ol
CID 169454458
(E)-N-cyclopropyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 37484166
3,5-dimethyl-1-phenyl-4-[(Z)-prop-1-enyl]pyrazole
CID 143867977

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The IUPAC name of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide (CID 56531461) is (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide is Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)N(CC(C)(C)C)CC(F)(F)F.
What is the InChIKey of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The InChIKey is PFBOAXRKFQRRNL-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H26F3N3O/c1-15-18(16(2)27(25-15)17-9-7-6-8-10-17)11-12-19(28)26(13-20(3,4)5)14-21(22,23)24/h6-12H,13-14H2,1-5H3/b12-11+.
What are the key properties of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide has a molecular weight of 393.45 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide is sourced from PubChem (CID 56531461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).