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

C20H18F3N5O2 — CID 118575168

IUPAC2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-5-(5-methyl-2-pyridinyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCc1ccc(N2CCn3nc(CNc4ccc(OC(F)F)cc4F)cc3C2=O)nc1
InChIInChI=1S/C20H18F3N5O2/c1-12-2-5-18(25-10-12)27-6-7-28-17(19(27)29)8-13(26-28)11-24-16-4-3-14(9-15(16)21)30-20(22)23/h2-5,8-10,20,24H,6-7,11H2,1H3
InChIKeyPRCGRSVYTSMXLM-UHFFFAOYSA-N
MW417.39 g/mol
LogP3.60
Rot. Bonds6

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

2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-5-(5-methyl-2-pyridinyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 118575168) has the molecular formula C20H18F3N5O2 and a molecular weight of 417.39 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-5-(5-methyl-2-pyridinyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-5-(5-methyl-2-pyridinyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID118575168
Molecular FormulaC20H18F3N5O2
Molecular Weight417.39 g/mol
Exact Mass417.14
IUPAC Name2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-5-(5-methyl-2-pyridinyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCc1ccc(N2CCn3nc(CNc4ccc(OC(F)F)cc4F)cc3C2=O)nc1
InChIInChI=1S/C20H18F3N5O2/c1-12-2-5-18(25-10-12)27-6-7-28-17(19(27)29)8-13(26-28)11-24-16-4-3-14(9-15(16)21)30-20(22)23/h2-5,8-10,20,24H,6-7,11H2,1H3
InChIKeyPRCGRSVYTSMXLM-UHFFFAOYSA-N
XLogP3.60
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(azetidine-1-carbonyl)-N-[2-[3-(fluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methylpyrazole-5-carboxamide
CID 57378844
6-(ethylcarbamoylamino)-4-[(4-methoxyphenyl)amino]-~{N}-pyridin-3-yl-pyridine-3-carboxamide
CID 89650975
N-(3-(4-(4-Methoxyphenyl)piperazin-1-yl)propyl)-2-(1-methyl-6-oxopyrido[2,3-e]pyrrolo[1,2-a]pyrazin-5(6H)-yl)acetamide
CID 44665680
5-N-[(7R)-2-[2-(difluoromethoxy)phenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]-4-N,4-N,1-trimethylpyrazole-4,5-dicarboxamide
CID 165414976
Pyrazole scaffold, 16
CID 25218470
Pyrazole scaffold, 20
CID 25218471
N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 2512205
N-(4-methoxyphenyl)-6-(1H-pyrazol-1-yl)nicotinamide
CID 3792007
6-(4-(1-(1H-imidazol-2-yl)cyclopropyl)phenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-c]pyridin-7(4H)-one
CID 10345579
5-(5-Methyl-2-pyridinyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 67973635
5-(5-Methoxy-2-pyridinyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 67974348
5-(5-fluoropyridin-2-yl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one
CID 67974411

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-5-(5-methyl-2-pyridinyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-5-(5-methyl-2-pyridinyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 118575168) is 2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-5-(5-methyl-2-pyridinyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-5-(5-methyl-2-pyridinyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-5-(5-methyl-2-pyridinyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is Cc1ccc(N2CCn3nc(CNc4ccc(OC(F)F)cc4F)cc3C2=O)nc1.
What is the InChIKey of 2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-5-(5-methyl-2-pyridinyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is PRCGRSVYTSMXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2/c1-12-2-5-18(25-10-12)27-6-7-28-17(19(27)29)8-13(26-28)11-24-16-4-3-14(9-15(16)21)30-20(22)23/h2-5,8-10,20,24H,6-7,11H2,1H3.
What are the key properties of 2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-5-(5-methyl-2-pyridinyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-5-(5-methyl-2-pyridinyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 417.39 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-5-(5-methyl-2-pyridinyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 118575168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).