(E)-N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-(2,3-dichlorophenyl)prop-2-enamide

C20H19Cl2N5O — CID 56573444

IUPAC(E)-N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-(2,3-dichlorophenyl)prop-2-enamide
SMILESCC(C)(C)c1cc(NC(=O)/C=C/c2cccc(Cl)c2Cl)n(-c2ncccn2)n1
InChIInChI=1S/C20H19Cl2N5O/c1-20(2,3)15-12-16(27(26-15)19-23-10-5-11-24-19)25-17(28)9-8-13-6-4-7-14(21)18(13)22/h4-12H,1-3H3,(H,25,28)/b9-8+
InChIKeyPSWKHKRQIRZFJM-CMDGGOBGSA-N
MW416.31 g/mol
LogP4.92
Rot. Bonds4

About (E)-N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-(2,3-dichlorophenyl)prop-2-enamide

(E)-N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-(2,3-dichlorophenyl)prop-2-enamide (PubChem CID 56573444) has the molecular formula C20H19Cl2N5O and a molecular weight of 416.31 g/mol. Its IUPAC name is (E)-N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-(2,3-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-(2,3-dichlorophenyl)prop-2-enamide
PubChem CID56573444
Molecular FormulaC20H19Cl2N5O
Molecular Weight416.31 g/mol
Exact Mass415.10
IUPAC Name(E)-N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-(2,3-dichlorophenyl)prop-2-enamide
SMILESCC(C)(C)c1cc(NC(=O)/C=C/c2cccc(Cl)c2Cl)n(-c2ncccn2)n1
InChIInChI=1S/C20H19Cl2N5O/c1-20(2,3)15-12-16(27(26-15)19-23-10-5-11-24-19)25-17(28)9-8-13-6-4-7-14(21)18(13)22/h4-12H,1-3H3,(H,25,28)/b9-8+
InChIKeyPSWKHKRQIRZFJM-CMDGGOBGSA-N
XLogP4.92
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 54.92
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-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(2-chlorophenyl)prop-2-enamide
CID 136636740
(Z)-N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-4,4,4-trifluoro-3-phenylbut-2-enamide
CID 56570299
(E)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(3-chlorophenyl)prop-2-enamide
CID 2473791
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(3-chlorophenyl)prop-2-enamide
CID 5125643
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2,3-dichlorobenzamide
CID 46088066
(E)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 56550983
(E)-3-(2,4-dimethylphenyl)-N-(3-propan-2-yl-1-pyrimidin-2-ylpyrazol-5-yl)prop-2-enamide
CID 86901419
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)-3-(dimethylsulfamoyl)benzamide
CID 56573549
N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanylpropanamide
CID 56570330
(E)-N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-3-phenylprop-2-enamide
CID 42731413
N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-(methylsulfonylmethyl)benzamide
CID 56534380

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-(2,3-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-(2,3-dichlorophenyl)prop-2-enamide (CID 56573444) is (E)-N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-(2,3-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-(2,3-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-(2,3-dichlorophenyl)prop-2-enamide is CC(C)(C)c1cc(NC(=O)/C=C/c2cccc(Cl)c2Cl)n(-c2ncccn2)n1.
What is the InChIKey of (E)-N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-(2,3-dichlorophenyl)prop-2-enamide?
The InChIKey is PSWKHKRQIRZFJM-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H19Cl2N5O/c1-20(2,3)15-12-16(27(26-15)19-23-10-5-11-24-19)25-17(28)9-8-13-6-4-7-14(21)18(13)22/h4-12H,1-3H3,(H,25,28)/b9-8+.
What are the key properties of (E)-N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-(2,3-dichlorophenyl)prop-2-enamide?
(E)-N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-(2,3-dichlorophenyl)prop-2-enamide has a molecular weight of 416.31 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-(2,3-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 56573444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).