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

C18H16BrF3N4O2 — CID 176734312

IUPAC(E)-N-[2-(3-bromo-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)N1CCn2ncc(Br)c2C1
InChIInChI=1S/C18H16BrF3N4O2/c19-14-9-24-26-8-7-25(11-15(14)26)17(28)10-23-16(27)6-3-12-1-4-13(5-2-12)18(20,21)22/h1-6,9H,7-8,10-11H2,(H,23,27)/b6-3+
InChIKeyHCFGRYNBYCDPBK-ZZXKWVIFSA-N
MW457.25 g/mol
LogP2.84
Rot. Bonds4

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

(E)-N-[2-(3-bromo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 176734312) has the molecular formula C18H16BrF3N4O2 and a molecular weight of 457.25 g/mol. Its IUPAC name is (E)-N-[2-(3-bromo-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-(3-bromo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID176734312
Molecular FormulaC18H16BrF3N4O2
Molecular Weight457.25 g/mol
Exact Mass456.04
IUPAC Name(E)-N-[2-(3-bromo-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)N1CCn2ncc(Br)c2C1
InChIInChI=1S/C18H16BrF3N4O2/c19-14-9-24-26-8-7-25(11-15(14)26)17(28)10-23-16(27)6-3-12-1-4-13(5-2-12)18(20,21)22/h1-6,9H,7-8,10-11H2,(H,23,27)/b6-3+
InChIKeyHCFGRYNBYCDPBK-ZZXKWVIFSA-N
XLogP2.84
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.25
LogP ≤ 52.84
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-(3-bromo-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-(3-bromo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 176734312) is (E)-N-[2-(3-bromo-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-(3-bromo-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-(3-bromo-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)N1CCn2ncc(Br)c2C1.
What is the InChIKey of (E)-N-[2-(3-bromo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is HCFGRYNBYCDPBK-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H16BrF3N4O2/c19-14-9-24-26-8-7-25(11-15(14)26)17(28)10-23-16(27)6-3-12-1-4-13(5-2-12)18(20,21)22/h1-6,9H,7-8,10-11H2,(H,23,27)/b6-3+.
What are the key properties of (E)-N-[2-(3-bromo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[2-(3-bromo-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 457.25 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3-bromo-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 176734312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).