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

C21H18F2N4O2 — CID 170327407

IUPAC1-[2-[4-(difluoromethoxy)phenyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCn2nc(-c3ccc(OC(F)F)cc3)c(-c3ccncc3)c2C1
InChIInChI=1S/C21H18F2N4O2/c1-2-18(28)26-11-12-27-17(13-26)19(14-7-9-24-10-8-14)20(25-27)15-3-5-16(6-4-15)29-21(22)23/h2-10,21H,1,11-13H2
InChIKeyISXJDWLKJNUENX-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.74
Rot. Bonds5

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

1-[2-[4-(difluoromethoxy)phenyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 170327407) has the molecular formula C21H18F2N4O2 and a molecular weight of 396.40 g/mol. Its IUPAC name is 1-[2-[4-(difluoromethoxy)phenyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[4-(difluoromethoxy)phenyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
PubChem CID170327407
Molecular FormulaC21H18F2N4O2
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name1-[2-[4-(difluoromethoxy)phenyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCn2nc(-c3ccc(OC(F)F)cc3)c(-c3ccncc3)c2C1
InChIInChI=1S/C21H18F2N4O2/c1-2-18(28)26-11-12-27-17(13-26)19(14-7-9-24-10-8-14)20(25-27)15-3-5-16(6-4-15)29-21(22)23/h2-10,21H,1,11-13H2
InChIKeyISXJDWLKJNUENX-UHFFFAOYSA-N
XLogP3.74
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[2-[4-(difluoromethoxy)phenyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-[4-(difluoromethoxy)phenyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 170327407) is 1-[2-[4-(difluoromethoxy)phenyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[4-(difluoromethoxy)phenyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[4-(difluoromethoxy)phenyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is C=CC(=O)N1CCn2nc(-c3ccc(OC(F)F)cc3)c(-c3ccncc3)c2C1.
What is the InChIKey of 1-[2-[4-(difluoromethoxy)phenyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The InChIKey is ISXJDWLKJNUENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O2/c1-2-18(28)26-11-12-27-17(13-26)19(14-7-9-24-10-8-14)20(25-27)15-3-5-16(6-4-15)29-21(22)23/h2-10,21H,1,11-13H2.
What are the key properties of 1-[2-[4-(difluoromethoxy)phenyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
1-[2-[4-(difluoromethoxy)phenyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one has a molecular weight of 396.40 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(difluoromethoxy)phenyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 170327407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).