5-(3-chlorophenyl)-2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

C20H16ClF3N4O2 — CID 118575002

IUPAC5-(3-chlorophenyl)-2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1c2cc(CNc3ccc(OC(F)F)cc3F)nn2CCN1c1cccc(Cl)c1
InChIInChI=1S/C20H16ClF3N4O2/c21-12-2-1-3-14(8-12)27-6-7-28-18(19(27)29)9-13(26-28)11-25-17-5-4-15(10-16(17)22)30-20(23)24/h1-5,8-10,20,25H,6-7,11H2
InChIKeyJCESTHPNCNFWMY-UHFFFAOYSA-N
MW436.82 g/mol
LogP4.55
Rot. Bonds6

About 5-(3-chlorophenyl)-2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

5-(3-chlorophenyl)-2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 118575002) has the molecular formula C20H16ClF3N4O2 and a molecular weight of 436.82 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name5-(3-chlorophenyl)-2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID118575002
Molecular FormulaC20H16ClF3N4O2
Molecular Weight436.82 g/mol
Exact Mass436.09
IUPAC Name5-(3-chlorophenyl)-2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1c2cc(CNc3ccc(OC(F)F)cc3F)nn2CCN1c1cccc(Cl)c1
InChIInChI=1S/C20H16ClF3N4O2/c21-12-2-1-3-14(8-12)27-6-7-28-18(19(27)29)9-13(26-28)11-25-17-5-4-15(10-16(17)22)30-20(23)24/h1-5,8-10,20,25H,6-7,11H2
InChIKeyJCESTHPNCNFWMY-UHFFFAOYSA-N
XLogP4.55
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.82
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 5-(3-chlorophenyl)-2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 118575002) is 5-(3-chlorophenyl)-2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 5-(3-chlorophenyl)-2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 5-(3-chlorophenyl)-2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is O=C1c2cc(CNc3ccc(OC(F)F)cc3F)nn2CCN1c1cccc(Cl)c1.
What is the InChIKey of 5-(3-chlorophenyl)-2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is JCESTHPNCNFWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O2/c21-12-2-1-3-14(8-12)27-6-7-28-18(19(27)29)9-13(26-28)11-25-17-5-4-15(10-16(17)22)30-20(23)24/h1-5,8-10,20,25H,6-7,11H2.
What are the key properties of 5-(3-chlorophenyl)-2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
5-(3-chlorophenyl)-2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 436.82 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 118575002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).