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

C18H16F3N5O2S — CID 118575087

IUPAC2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-5-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCc1nc(N2CCn3nc(CNc4ccc(OC(F)F)cc4F)cc3C2=O)cs1
InChIInChI=1S/C18H16F3N5O2S/c1-10-23-16(9-29-10)25-4-5-26-15(17(25)27)6-11(24-26)8-22-14-3-2-12(7-13(14)19)28-18(20)21/h2-3,6-7,9,18,22H,4-5,8H2,1H3
InChIKeyRXQZKRASSOURAX-UHFFFAOYSA-N
MW423.42 g/mol
LogP3.66
Rot. Bonds6

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

2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-5-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 118575087) has the molecular formula C18H16F3N5O2S and a molecular weight of 423.42 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-5-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-5-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID118575087
Molecular FormulaC18H16F3N5O2S
Molecular Weight423.42 g/mol
Exact Mass423.10
IUPAC Name2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-5-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCc1nc(N2CCn3nc(CNc4ccc(OC(F)F)cc4F)cc3C2=O)cs1
InChIInChI=1S/C18H16F3N5O2S/c1-10-23-16(9-29-10)25-4-5-26-15(17(25)27)6-11(24-26)8-22-14-3-2-12(7-13(14)19)28-18(20)21/h2-3,6-7,9,18,22H,4-5,8H2,1H3
InChIKeyRXQZKRASSOURAX-UHFFFAOYSA-N
XLogP3.66
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.66
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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Related Compounds

Pyrazole scaffold, 13
CID 25218469
5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-3-carboxamide
CID 46221178
2-(((4-(Difluoromethoxy)-2-fluorophenyl)amino)methyl)-5-(pyridin-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5h)-one
CID 118575167
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CID 46221818
6-methyl-4-(thiomorpholin-4-yl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrazine-2-carboxamide
CID 91908352
N-(3-fluoro-4-methoxyphenyl)-6-methyl-4-(thiomorpholin-4-yl)pyrazolo[1,5-a]pyrazine-2-carboxamide
CID 91908361
(1-methyl-1H-pyrazol-3-yl)(4-(6-(trifluoromethoxy)benzo[d]thiazol-2-yl)piperazin-1-yl)methanone
CID 45502919
(1-isopropyl-1H-pyrazol-5-yl)(4-(6-(trifluoromethoxy)benzo[d]thiazol-2-yl)piperazin-1-yl)methanone
CID 45502926
5-(thiophen-2-yl)-N-(4-(trifluoromethoxy)phenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3133704
2-(((4-(Difluoromethoxy)-2-fluorophenyl)amino)methyl)-5-(5-methylthiazol-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5h)-one
CID 134814148
2-(((4-Methoxyphenyl)(methyl)amino)methyl)-5-(2-methylthiazol-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5h)-one
CID 118574985
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CID 25855613

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-5-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-5-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 118575087) is 2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-5-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-5-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-5-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is Cc1nc(N2CCn3nc(CNc4ccc(OC(F)F)cc4F)cc3C2=O)cs1.
What is the InChIKey of 2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-5-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is RXQZKRASSOURAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O2S/c1-10-23-16(9-29-10)25-4-5-26-15(17(25)27)6-11(24-26)8-22-14-3-2-12(7-13(14)19)28-18(20)21/h2-3,6-7,9,18,22H,4-5,8H2,1H3.
What are the key properties of 2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-5-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-5-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 423.42 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-5-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 118575087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).