2-[[4-(difluoromethoxy)anilino]methyl]-5-(5-methyl-1,3-thiazol-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

C18H17F2N5O2S — CID 134814148

IUPAC2-[[4-(difluoromethoxy)anilino]methyl]-5-(5-methyl-1,3-thiazol-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCc1cnc(N2CCn3nc(CNc4ccc(OC(F)F)cc4)cc3C2=O)s1
InChIInChI=1S/C18H17F2N5O2S/c1-11-9-22-18(28-11)24-6-7-25-15(16(24)26)8-13(23-25)10-21-12-2-4-14(5-3-12)27-17(19)20/h2-5,8-9,17,21H,6-7,10H2,1H3
InChIKeyIKYNXNGQIMYAPG-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.52
Rot. Bonds6

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

2-[[4-(difluoromethoxy)anilino]methyl]-5-(5-methyl-1,3-thiazol-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 134814148) has the molecular formula C18H17F2N5O2S and a molecular weight of 405.43 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)anilino]methyl]-5-(5-methyl-1,3-thiazol-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)anilino]methyl]-5-(5-methyl-1,3-thiazol-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID134814148
Molecular FormulaC18H17F2N5O2S
Molecular Weight405.43 g/mol
Exact Mass405.11
IUPAC Name2-[[4-(difluoromethoxy)anilino]methyl]-5-(5-methyl-1,3-thiazol-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCc1cnc(N2CCn3nc(CNc4ccc(OC(F)F)cc4)cc3C2=O)s1
InChIInChI=1S/C18H17F2N5O2S/c1-11-9-22-18(28-11)24-6-7-25-15(16(24)26)8-13(23-25)10-21-12-2-4-14(5-3-12)27-17(19)20/h2-5,8-9,17,21H,6-7,10H2,1H3
InChIKeyIKYNXNGQIMYAPG-UHFFFAOYSA-N
XLogP3.52
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[[4-(difluoromethoxy)anilino]methyl]-5-(5-methyl-1,3-thiazol-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 2-[[4-(difluoromethoxy)anilino]methyl]-5-(5-methyl-1,3-thiazol-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 134814148) is 2-[[4-(difluoromethoxy)anilino]methyl]-5-(5-methyl-1,3-thiazol-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 2-[[4-(difluoromethoxy)anilino]methyl]-5-(5-methyl-1,3-thiazol-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 2-[[4-(difluoromethoxy)anilino]methyl]-5-(5-methyl-1,3-thiazol-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is Cc1cnc(N2CCn3nc(CNc4ccc(OC(F)F)cc4)cc3C2=O)s1.
What is the InChIKey of 2-[[4-(difluoromethoxy)anilino]methyl]-5-(5-methyl-1,3-thiazol-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is IKYNXNGQIMYAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5O2S/c1-11-9-22-18(28-11)24-6-7-25-15(16(24)26)8-13(23-25)10-21-12-2-4-14(5-3-12)27-17(19)20/h2-5,8-9,17,21H,6-7,10H2,1H3.
What are the key properties of 2-[[4-(difluoromethoxy)anilino]methyl]-5-(5-methyl-1,3-thiazol-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
2-[[4-(difluoromethoxy)anilino]methyl]-5-(5-methyl-1,3-thiazol-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 405.43 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)anilino]methyl]-5-(5-methyl-1,3-thiazol-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 134814148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).