(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

C19H19F3N4O3 — CID 169107933

IUPAC(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
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCn2nc(CO)cc2C1
InChIInChI=1S/C19H19F3N4O3/c20-19(21,22)14-4-1-13(2-5-14)3-6-17(28)23-10-18(29)25-7-8-26-16(11-25)9-15(12-27)24-26/h1-6,9,27H,7-8,10-12H2,(H,23,28)/b6-3+
InChIKeyYGBRWEUMPFKZIH-ZZXKWVIFSA-N
MW408.38 g/mol
LogP1.57
Rot. Bonds5

About (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

(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 (PubChem CID 169107933) has the molecular formula C19H19F3N4O3 and a molecular weight of 408.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169107933
Molecular FormulaC19H19F3N4O3
Molecular Weight408.38 g/mol
Exact Mass408.14
IUPAC Name(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
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCn2nc(CO)cc2C1
InChIInChI=1S/C19H19F3N4O3/c20-19(21,22)14-4-1-13(2-5-14)3-6-17(28)23-10-18(29)25-7-8-26-16(11-25)9-15(12-27)24-26/h1-6,9,27H,7-8,10-12H2,(H,23,28)/b6-3+
InChIKeyYGBRWEUMPFKZIH-ZZXKWVIFSA-N
XLogP1.57
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
(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
(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
3-cyclohexyl-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 176734394
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-(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
2-[2-(hydroxymethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]-N-(2-phenylethyl)acetamide
CID 91767416
2-[hydroxy(phenyl)methyl]-N-propyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide
CID 91774379

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCn2nc(CO)cc2C1.
What is the InChIKey of (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?
The InChIKey is YGBRWEUMPFKZIH-ZZXKWVIFSA-N. The full InChI is InChI=1S/C19H19F3N4O3/c20-19(21,22)14-4-1-13(2-5-14)3-6-17(28)23-10-18(29)25-7-8-26-16(11-25)9-15(12-27)24-26/h1-6,9,27H,7-8,10-12H2,(H,23,28)/b6-3+.
What are the key properties of (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?
(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 has a molecular weight of 408.38 g/mol, XLogP of 1.57, 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-(hydroxymethyl)-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 169107933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).