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

C19H19F3N4O2 — CID 176734311

IUPAC(E)-N-[2-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCC1c2ccnn2CCN1C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H19F3N4O2/c1-13-16-8-9-24-26(16)11-10-25(13)18(28)12-23-17(27)7-4-14-2-5-15(6-3-14)19(20,21)22/h2-9,13H,10-12H2,1H3,(H,23,27)/b7-4+
InChIKeyLMYVZDWSMBLVBY-QPJJXVBHSA-N
MW392.38 g/mol
LogP2.63
Rot. Bonds4

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

(E)-N-[2-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 176734311) has the molecular formula C19H19F3N4O2 and a molecular weight of 392.38 g/mol. Its IUPAC name is (E)-N-[2-(4-methyl-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-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID176734311
Molecular FormulaC19H19F3N4O2
Molecular Weight392.38 g/mol
Exact Mass392.15
IUPAC Name(E)-N-[2-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCC1c2ccnn2CCN1C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H19F3N4O2/c1-13-16-8-9-24-26(16)11-10-25(13)18(28)12-23-17(27)7-4-14-2-5-15(6-3-14)19(20,21)22/h2-9,13H,10-12H2,1H3,(H,23,27)/b7-4+
InChIKeyLMYVZDWSMBLVBY-QPJJXVBHSA-N
XLogP2.63
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 52.63
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-methyl-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-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 176734311) is (E)-N-[2-(4-methyl-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-(4-methyl-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-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is CC1c2ccnn2CCN1C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-N-[2-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is LMYVZDWSMBLVBY-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H19F3N4O2/c1-13-16-8-9-24-26(16)11-10-25(13)18(28)12-23-17(27)7-4-14-2-5-15(6-3-14)19(20,21)22/h2-9,13H,10-12H2,1H3,(H,23,27)/b7-4+.
What are the key properties of (E)-N-[2-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[2-(4-methyl-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 392.38 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-methyl-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 176734311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).