(Z)-N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-4,4,4-trifluoro-3-phenylbut-2-enamide

C21H20F3N5O — CID 56570299

IUPAC(Z)-N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-4,4,4-trifluoro-3-phenylbut-2-enamide
SMILESCC(C)(C)c1cc(NC(=O)/C=C(/c2ccccc2)C(F)(F)F)n(-c2ncccn2)n1
InChIInChI=1S/C21H20F3N5O/c1-20(2,3)16-13-17(29(28-16)19-25-10-7-11-26-19)27-18(30)12-15(21(22,23)24)14-8-5-4-6-9-14/h4-13H,1-3H3,(H,27,30)/b15-12-
InChIKeyIYNLBMLYPAMXPN-QINSGFPZSA-N
MW415.42 g/mol
LogP4.54
Rot. Bonds4

About (Z)-N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-4,4,4-trifluoro-3-phenylbut-2-enamide

(Z)-N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-4,4,4-trifluoro-3-phenylbut-2-enamide (PubChem CID 56570299) has the molecular formula C21H20F3N5O and a molecular weight of 415.42 g/mol. Its IUPAC name is (Z)-N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-4,4,4-trifluoro-3-phenylbut-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-4,4,4-trifluoro-3-phenylbut-2-enamide
PubChem CID56570299
Molecular FormulaC21H20F3N5O
Molecular Weight415.42 g/mol
Exact Mass415.16
IUPAC Name(Z)-N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-4,4,4-trifluoro-3-phenylbut-2-enamide
SMILESCC(C)(C)c1cc(NC(=O)/C=C(/c2ccccc2)C(F)(F)F)n(-c2ncccn2)n1
InChIInChI=1S/C21H20F3N5O/c1-20(2,3)16-13-17(29(28-16)19-25-10-7-11-26-19)27-18(30)12-15(21(22,23)24)14-8-5-4-6-9-14/h4-13H,1-3H3,(H,27,30)/b15-12-
InChIKeyIYNLBMLYPAMXPN-QINSGFPZSA-N
XLogP4.54
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.54
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

(E)-N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-(2,3-dichlorophenyl)prop-2-enamide
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N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-(dimethylsulfamoyl)benzamide
CID 56573549
N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-methylthiophene-2-carboxamide
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N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-(methylsulfonylmethyl)benzamide
CID 56534380
(1S,5S)-N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)bicyclo[3.1.0]hexane-6-carboxamide
CID 98216077
N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)hexa-2,4-dienamide
CID 72687232
N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 56573611
N-[4-[(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)amino]-4-oxobutyl]benzamide
CID 56531701
N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanylpropanamide
CID 56570330
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-pyrimidin-2-ylsulfanylacetamide
CID 16613947
N-[2-[[(E)-4,4,4-trifluoro-3-phenylbut-2-enoyl]amino]phenyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-4,4,4-trifluoro-3-phenylbut-2-enamide?
The IUPAC name of (Z)-N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-4,4,4-trifluoro-3-phenylbut-2-enamide (CID 56570299) is (Z)-N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-4,4,4-trifluoro-3-phenylbut-2-enamide.
What is the SMILES notation for (Z)-N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-4,4,4-trifluoro-3-phenylbut-2-enamide?
The canonical SMILES for (Z)-N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-4,4,4-trifluoro-3-phenylbut-2-enamide is CC(C)(C)c1cc(NC(=O)/C=C(/c2ccccc2)C(F)(F)F)n(-c2ncccn2)n1.
What is the InChIKey of (Z)-N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-4,4,4-trifluoro-3-phenylbut-2-enamide?
The InChIKey is IYNLBMLYPAMXPN-QINSGFPZSA-N. The full InChI is InChI=1S/C21H20F3N5O/c1-20(2,3)16-13-17(29(28-16)19-25-10-7-11-26-19)27-18(30)12-15(21(22,23)24)14-8-5-4-6-9-14/h4-13H,1-3H3,(H,27,30)/b15-12-.
What are the key properties of (Z)-N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-4,4,4-trifluoro-3-phenylbut-2-enamide?
(Z)-N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-4,4,4-trifluoro-3-phenylbut-2-enamide has a molecular weight of 415.42 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-4,4,4-trifluoro-3-phenylbut-2-enamide is sourced from PubChem (CID 56570299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).