2-(2,2-difluoroethoxy)-8-[4-[hydroxy(pyrrolidin-1-yl)methyl]phenyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C19H21F2N5O3 — CID 171806609

IUPAC2-(2,2-difluoroethoxy)-8-[4-[hydroxy(pyrrolidin-1-yl)methyl]phenyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1nn2c(=O)[nH]c(OCC(F)F)nc2c1-c1ccc(C(O)N2CCCC2)cc1
InChIInChI=1S/C19H21F2N5O3/c1-11-15(12-4-6-13(7-5-12)17(27)25-8-2-3-9-25)16-22-18(29-10-14(20)21)23-19(28)26(16)24-11/h4-7,14,17,27H,2-3,8-10H2,1H3,(H,22,23,28)
InChIKeyIUVIRMJAZZHQLL-UHFFFAOYSA-N
MW405.41 g/mol
LogP2.12
Rot. Bonds6

About 2-(2,2-difluoroethoxy)-8-[4-[hydroxy(pyrrolidin-1-yl)methyl]phenyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

2-(2,2-difluoroethoxy)-8-[4-[hydroxy(pyrrolidin-1-yl)methyl]phenyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806609) has the molecular formula C19H21F2N5O3 and a molecular weight of 405.41 g/mol. Its IUPAC name is 2-(2,2-difluoroethoxy)-8-[4-[hydroxy(pyrrolidin-1-yl)methyl]phenyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-(2,2-difluoroethoxy)-8-[4-[hydroxy(pyrrolidin-1-yl)methyl]phenyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171806609
Molecular FormulaC19H21F2N5O3
Molecular Weight405.41 g/mol
Exact Mass405.16
IUPAC Name2-(2,2-difluoroethoxy)-8-[4-[hydroxy(pyrrolidin-1-yl)methyl]phenyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1nn2c(=O)[nH]c(OCC(F)F)nc2c1-c1ccc(C(O)N2CCCC2)cc1
InChIInChI=1S/C19H21F2N5O3/c1-11-15(12-4-6-13(7-5-12)17(27)25-8-2-3-9-25)16-22-18(29-10-14(20)21)23-19(28)26(16)24-11/h4-7,14,17,27H,2-3,8-10H2,1H3,(H,22,23,28)
InChIKeyIUVIRMJAZZHQLL-UHFFFAOYSA-N
XLogP2.12
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

US10323022, Example 165
CID 118128399
[4-[[[5-(Dimethylamino)-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]methyl]-2-fluorophenyl]methanol
CID 53583055
N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-N'-[4-(hydroxymethyl)benzyl]urea
CID 72923189
1-[4-(3,4-Difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea
CID 123492243
1-[(3S,4R)-4-(4,5-difluorocyclohexa-2,4-dien-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea
CID 126548141
N-[(E)-N'-[2-[1-[4-(difluoromethyl)-3-fluorophenyl]-2-methylpropyl]-5-(hydroxymethyl)-4-methylpyrazol-3-yl]-N,N-dimethylcarbamimidoyl]formamide
CID 145195163
3-(hydroxymethyl)-1-[1-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[3,4-d]pyrimidin-6-one
CID 155094917
1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-7H-pyrazolo[3,4-d]pyrimidin-6-one
CID 155094920
3-(hydroxymethyl)-1-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[3,4-d]pyrimidin-6-one
CID 155094928
N-[[5-(hydroxymethyl)-4-methyl-2-[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]ethyl]pyrazol-3-yl]carbamoyl]formamide
CID 155149643
N-[[5-(hydroxymethyl)-4-methyl-2-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]pyrazol-3-yl]carbamoyl]formamide
CID 155149703
6-(dimethylamino)-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-4,7-dihydropyrazolo[3,4-d]pyrimidin-4-ol
CID 155149771

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethoxy)-8-[4-[hydroxy(pyrrolidin-1-yl)methyl]phenyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 2-(2,2-difluoroethoxy)-8-[4-[hydroxy(pyrrolidin-1-yl)methyl]phenyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171806609) is 2-(2,2-difluoroethoxy)-8-[4-[hydroxy(pyrrolidin-1-yl)methyl]phenyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-(2,2-difluoroethoxy)-8-[4-[hydroxy(pyrrolidin-1-yl)methyl]phenyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-(2,2-difluoroethoxy)-8-[4-[hydroxy(pyrrolidin-1-yl)methyl]phenyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is Cc1nn2c(=O)[nH]c(OCC(F)F)nc2c1-c1ccc(C(O)N2CCCC2)cc1.
What is the InChIKey of 2-(2,2-difluoroethoxy)-8-[4-[hydroxy(pyrrolidin-1-yl)methyl]phenyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is IUVIRMJAZZHQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N5O3/c1-11-15(12-4-6-13(7-5-12)17(27)25-8-2-3-9-25)16-22-18(29-10-14(20)21)23-19(28)26(16)24-11/h4-7,14,17,27H,2-3,8-10H2,1H3,(H,22,23,28).
What are the key properties of 2-(2,2-difluoroethoxy)-8-[4-[hydroxy(pyrrolidin-1-yl)methyl]phenyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
2-(2,2-difluoroethoxy)-8-[4-[hydroxy(pyrrolidin-1-yl)methyl]phenyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 405.41 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethoxy)-8-[4-[hydroxy(pyrrolidin-1-yl)methyl]phenyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).