(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide

C18H22N4O2 — CID 8547505

IUPAC(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCC(C)(C)NC(=O)CNC(=O)/C=C/c1cnn(-c2ccccc2)c1
InChIInChI=1S/C18H22N4O2/c1-18(2,3)21-17(24)12-19-16(23)10-9-14-11-20-22(13-14)15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3,(H,19,23)(H,21,24)/b10-9+
InChIKeyYCNLIFVFIMIBPK-MDZDMXLPSA-N
MW326.40 g/mol
LogP1.92
Rot. Bonds5

About (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide

(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 8547505) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
PubChem CID8547505
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCC(C)(C)NC(=O)CNC(=O)/C=C/c1cnn(-c2ccccc2)c1
InChIInChI=1S/C18H22N4O2/c1-18(2,3)21-17(24)12-19-16(23)10-9-14-11-20-22(13-14)15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3,(H,19,23)(H,21,24)/b10-9+
InChIKeyYCNLIFVFIMIBPK-MDZDMXLPSA-N
XLogP1.92
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.92
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

benzyl 2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]acetate
CID 26831536
(E)-N-[2-(4-bromoanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 55878754
(E)-N-butyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 47118618
N-tert-butyl-2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]benzamide
CID 98931509
N-(2-hydroxy-2,3-dimethylpentyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 111463582
N-[2-(tert-butylamino)-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide
CID 47117254
N-tert-butyl-2-(1-phenylpyrazol-4-yl)acetamide
CID 47141475
N-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 76869053
(E)-N-[(4-fluoro-3-methylphenyl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 33305743
N-[(3-hydroxycyclohexyl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 111460494
3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 169482421
(Z)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 170877893

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide (CID 8547505) is (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide is CC(C)(C)NC(=O)CNC(=O)/C=C/c1cnn(-c2ccccc2)c1.
What is the InChIKey of (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is YCNLIFVFIMIBPK-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-18(2,3)21-17(24)12-19-16(23)10-9-14-11-20-22(13-14)15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3,(H,19,23)(H,21,24)/b10-9+.
What are the key properties of (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 326.40 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 8547505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).