(E)-N-[2-[2-(2-hydroxypropan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

About (E)-N-[2-[2-(2-hydroxypropan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[2-[2-(2-hydroxypropan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 172549876) has the molecular formula C21H23F3N4O3 and a molecular weight of 436.43 g/mol. Its IUPAC name is (E)-N-[2-[2-(2-hydroxypropan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name	(E)-N-[2-[2-(2-hydroxypropan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID	172549876
Molecular Formula	C21H23F3N4O3
Molecular Weight	436.43 g/mol
Exact Mass	436.17
IUPAC Name	(E)-N-[2-[2-(2-hydroxypropan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILES	CC(C)(O)c1cc2n(n1)CCN(C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C2
InChI	InChI=1S/C21H23F3N4O3/c1-20(2,31)17-11-16-13-27(9-10-28(16)26-17)19(30)12-25-18(29)8-5-14-3-6-15(7-4-14)21(22,23)24/h3-8,11,31H,9-10,12-13H2,1-2H3,(H,25,29)/b8-5+
InChIKey	JIILFABOYOLYKM-VMPITWQZSA-N
XLogP	2.30
TPSA	87.46 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.43
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[2-(2-hydroxypropan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[2-[2-(2-hydroxypropan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 172549876) is (E)-N-[2-[2-(2-hydroxypropan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[2-[2-(2-hydroxypropan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[2-[2-(2-hydroxypropan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is CC(C)(O)c1cc2n(n1)CCN(C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C2.

What is the InChIKey of (E)-N-[2-[2-(2-hydroxypropan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is JIILFABOYOLYKM-VMPITWQZSA-N. The full InChI is InChI=1S/C21H23F3N4O3/c1-20(2,31)17-11-16-13-27(9-10-28(16)26-17)19(30)12-25-18(29)8-5-14-3-6-15(7-4-14)21(22,23)24/h3-8,11,31H,9-10,12-13H2,1-2H3,(H,25,29)/b8-5+.

What are the key properties of (E)-N-[2-[2-(2-hydroxypropan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

(E)-N-[2-[2-(2-hydroxypropan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 436.43 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[2-(2-hydroxypropan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 172549876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).