1-[3-pyridin-4-yl-2-[4-(trifluoromethyl)anilino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

C21H18F3N5O — CID 170327347

IUPAC1-[3-pyridin-4-yl-2-[4-(trifluoromethyl)anilino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCn2nc(Nc3ccc(C(F)(F)F)cc3)c(-c3ccncc3)c2C1
InChIInChI=1S/C21H18F3N5O/c1-2-18(30)28-11-12-29-17(13-28)19(14-7-9-25-10-8-14)20(27-29)26-16-5-3-15(4-6-16)21(22,23)24/h2-10H,1,11-13H2,(H,26,27)
InChIKeyZBNXUXPHVPDLDS-UHFFFAOYSA-N
MW413.40 g/mol
LogP4.24
Rot. Bonds4

About 1-[3-pyridin-4-yl-2-[4-(trifluoromethyl)anilino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

1-[3-pyridin-4-yl-2-[4-(trifluoromethyl)anilino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 170327347) has the molecular formula C21H18F3N5O and a molecular weight of 413.40 g/mol. Its IUPAC name is 1-[3-pyridin-4-yl-2-[4-(trifluoromethyl)anilino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-pyridin-4-yl-2-[4-(trifluoromethyl)anilino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
PubChem CID170327347
Molecular FormulaC21H18F3N5O
Molecular Weight413.40 g/mol
Exact Mass413.15
IUPAC Name1-[3-pyridin-4-yl-2-[4-(trifluoromethyl)anilino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCn2nc(Nc3ccc(C(F)(F)F)cc3)c(-c3ccncc3)c2C1
InChIInChI=1S/C21H18F3N5O/c1-2-18(30)28-11-12-29-17(13-28)19(14-7-9-25-10-8-14)20(27-29)26-16-5-3-15(4-6-16)21(22,23)24/h2-10H,1,11-13H2,(H,26,27)
InChIKeyZBNXUXPHVPDLDS-UHFFFAOYSA-N
XLogP4.24
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-pyridin-4-yl-2-[4-(trifluoromethyl)anilino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-pyridin-4-yl-2-[4-(trifluoromethyl)anilino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-pyridin-4-yl-2-[4-(trifluoromethyl)anilino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 170327347) is 1-[3-pyridin-4-yl-2-[4-(trifluoromethyl)anilino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-pyridin-4-yl-2-[4-(trifluoromethyl)anilino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-pyridin-4-yl-2-[4-(trifluoromethyl)anilino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is C=CC(=O)N1CCn2nc(Nc3ccc(C(F)(F)F)cc3)c(-c3ccncc3)c2C1.
What is the InChIKey of 1-[3-pyridin-4-yl-2-[4-(trifluoromethyl)anilino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The InChIKey is ZBNXUXPHVPDLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O/c1-2-18(30)28-11-12-29-17(13-28)19(14-7-9-25-10-8-14)20(27-29)26-16-5-3-15(4-6-16)21(22,23)24/h2-10H,1,11-13H2,(H,26,27).
What are the key properties of 1-[3-pyridin-4-yl-2-[4-(trifluoromethyl)anilino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
1-[3-pyridin-4-yl-2-[4-(trifluoromethyl)anilino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one has a molecular weight of 413.40 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-pyridin-4-yl-2-[4-(trifluoromethyl)anilino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 170327347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).