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

C20H21F3N4O3 — CID 176734370

IUPAC(E)-N-[2-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCC(O)c1cc2n(n1)CCN(C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C20H21F3N4O3/c1-13(28)17-10-16-12-26(8-9-27(16)25-17)19(30)11-24-18(29)7-4-14-2-5-15(6-3-14)20(21,22)23/h2-7,10,13,28H,8-9,11-12H2,1H3,(H,24,29)/b7-4+
InChIKeyONWKQNXCNXRBLZ-QPJJXVBHSA-N
MW422.41 g/mol
LogP2.13
Rot. Bonds5

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

(E)-N-[2-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 176734370) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is (E)-N-[2-[2-(1-hydroxyethyl)-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-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID176734370
Molecular FormulaC20H21F3N4O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC Name(E)-N-[2-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCC(O)c1cc2n(n1)CCN(C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C20H21F3N4O3/c1-13(28)17-10-16-12-26(8-9-27(16)25-17)19(30)11-24-18(29)7-4-14-2-5-15(6-3-14)20(21,22)23/h2-7,10,13,28H,8-9,11-12H2,1H3,(H,24,29)/b7-4+
InChIKeyONWKQNXCNXRBLZ-QPJJXVBHSA-N
XLogP2.13
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

5-{3-[(4-Fluorobenzoyl)amino]propanoyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid
CID 50953128
1-(5-{[5-(4-fluorophenyl)-2H-tetrazol-2-yl]acetyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)ethanol
CID 90649913
(E)-N-[2-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 169107933
(E)-N-[2-[2-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 172549872
(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
3-cyclopropyl-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
CID 176734396
3-bromo-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
CID 176734397
5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
CID 176734401
2-{2-[2-(1-hydroxypropyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-2-oxoethyl}-4-methylphthalazin-1(2H)-one
CID 90650331
3-hydroxy-N,N-dimethyl-3-{5-[(2E)-3-phenylprop-2-en-1-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanamide
CID 90651338
2-{[2-(1-hydroxy-2-phenylethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]methyl}-3,5-dimethyl-4-pyridinol
CID 91760391
cyclopropyl{5-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methanol
CID 91765693

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[2-(1-hydroxyethyl)-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-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 176734370) is (E)-N-[2-[2-(1-hydroxyethyl)-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-(1-hydroxyethyl)-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-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is CC(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-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is ONWKQNXCNXRBLZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H21F3N4O3/c1-13(28)17-10-16-12-26(8-9-27(16)25-17)19(30)11-24-18(29)7-4-14-2-5-15(6-3-14)20(21,22)23/h2-7,10,13,28H,8-9,11-12H2,1H3,(H,24,29)/b7-4+.
What are the key properties of (E)-N-[2-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[2-[2-(1-hydroxyethyl)-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 422.41 g/mol, XLogP of 2.13, 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-(1-hydroxyethyl)-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 176734370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).