(E)-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide

C25H28N4O2 — CID 1052140

IUPAC(E)-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
SMILESCc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)CNC(=O)/C=C/c1ccccc1
InChIInChI=1S/C25H28N4O2/c1-18-10-8-9-13-20(18)29-22(16-21(28-29)25(2,3)4)27-24(31)17-26-23(30)15-14-19-11-6-5-7-12-19/h5-16H,17H2,1-4H3,(H,26,30)(H,27,31)/b15-14+
InChIKeyFVIZUFRTFRDRCU-CCEZHUSRSA-N
MW416.53 g/mol
LogP4.25
Rot. Bonds6

About (E)-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide

(E)-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide (PubChem CID 1052140) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is (E)-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
PubChem CID1052140
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name(E)-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
SMILESCc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)CNC(=O)/C=C/c1ccccc1
InChIInChI=1S/C25H28N4O2/c1-18-10-8-9-13-20(18)29-22(16-21(28-29)25(2,3)4)27-24(31)17-26-23(30)15-14-19-11-6-5-7-12-19/h5-16H,17H2,1-4H3,(H,26,30)(H,27,31)/b15-14+
InChIKeyFVIZUFRTFRDRCU-CCEZHUSRSA-N
XLogP4.25
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.25
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

N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,3-dimethylbutanamide
CID 42732928
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]propanamide
CID 770939
(E)-N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-3-phenylprop-2-enamide
CID 42731413
N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 3964994
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
CID 1052060
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 1052142
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methoxybenzamide
CID 42732923
N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-phenylacetamide
CID 42731321
N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-3-phenylprop-2-enamide
CID 4587855
N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methylbenzamide
CID 3436068
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-4-phenylbenzamide
CID 42735487
phenyl N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]carbamate
CID 66876623

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide (CID 1052140) is (E)-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide is Cc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)CNC(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide?
The InChIKey is FVIZUFRTFRDRCU-CCEZHUSRSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-18-10-8-9-13-20(18)29-22(16-21(28-29)25(2,3)4)27-24(31)17-26-23(30)15-14-19-11-6-5-7-12-19/h5-16H,17H2,1-4H3,(H,26,30)(H,27,31)/b15-14+.
What are the key properties of (E)-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide?
(E)-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide has a molecular weight of 416.53 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 1052140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).