N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylprop-2-enamide

C27H32N4O2 — CID 1056617

IUPACN-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylprop-2-enamide
SMILESCC(C)N(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1)C(=O)C=Cc1ccccc1
InChIInChI=1S/C27H32N4O2/c1-20(2)30(26(33)17-16-21-12-8-6-9-13-21)19-25(32)28-24-18-23(27(3,4)5)29-31(24)22-14-10-7-11-15-22/h6-18,20H,19H2,1-5H3,(H,28,32)
InChIKeyFTYPJUGBANFEOY-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.06
Rot. Bonds7

About N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylprop-2-enamide

N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylprop-2-enamide (PubChem CID 1056617) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylprop-2-enamide
PubChem CID1056617
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC NameN-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylprop-2-enamide
SMILESCC(C)N(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1)C(=O)C=Cc1ccccc1
InChIInChI=1S/C27H32N4O2/c1-20(2)30(26(33)17-16-21-12-8-6-9-13-21)19-25(32)28-24-18-23(27(3,4)5)29-31(24)22-14-10-7-11-15-22/h6-18,20H,19H2,1-5H3,(H,28,32)
InChIKeyFTYPJUGBANFEOY-UHFFFAOYSA-N
XLogP5.06
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[dimethylcarbamoyl(propan-2-yl)amino]acetamide
CID 42735336
N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
CID 1052305
(E)-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
CID 1052306
N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-3-phenylprop-2-enamide
CID 4587855
(E)-N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide
CID 6058623
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
CID 1052060
N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 1060850
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[[(E)-2-phenylethenyl]sulfonyl-propan-2-ylamino]acetamide
CID 1060876
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-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylpropanamide
CID 1056408
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2-chloroacetyl)-propan-2-ylamino]acetamide
CID 1052193
N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide
CID 42734922

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylprop-2-enamide?
The IUPAC name of N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylprop-2-enamide (CID 1056617) is N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylprop-2-enamide?
The canonical SMILES for N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylprop-2-enamide is CC(C)N(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1)C(=O)C=Cc1ccccc1.
What is the InChIKey of N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylprop-2-enamide?
The InChIKey is FTYPJUGBANFEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-20(2)30(26(33)17-16-21-12-8-6-9-13-21)19-25(32)28-24-18-23(27(3,4)5)29-31(24)22-14-10-7-11-15-22/h6-18,20H,19H2,1-5H3,(H,28,32).
What are the key properties of N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylprop-2-enamide?
N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylprop-2-enamide has a molecular weight of 444.58 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 1056617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).