[5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-3-yl)methanone

C26H30F3N5O2 — CID 146491675

IUPAC[5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-3-yl)methanone
SMILESCCC1Cc2c(nn(C)c2-c2cc(F)c(F)c(F)c2)C(CC)N1C(=O)c1cnn2c1COC(C)(C)C2
InChIInChI=1S/C26H30F3N5O2/c1-6-15-10-16-23(31-32(5)24(16)14-8-18(27)22(29)19(28)9-14)20(7-2)34(15)25(35)17-11-30-33-13-26(3,4)36-12-21(17)33/h8-9,11,15,20H,6-7,10,12-13H2,1-5H3
InChIKeyNKQVEYPWXDKHJN-UHFFFAOYSA-N
MW501.55 g/mol
LogP4.94
Rot. Bonds4

About [5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-3-yl)methanone

[5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-3-yl)methanone (PubChem CID 146491675) has the molecular formula C26H30F3N5O2 and a molecular weight of 501.55 g/mol. Its IUPAC name is [5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-3-yl)methanone.

Molecular Properties

Compound Name[5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-3-yl)methanone
PubChem CID146491675
Molecular FormulaC26H30F3N5O2
Molecular Weight501.55 g/mol
Exact Mass501.24
IUPAC Name[5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-3-yl)methanone
SMILESCCC1Cc2c(nn(C)c2-c2cc(F)c(F)c(F)c2)C(CC)N1C(=O)c1cnn2c1COC(C)(C)C2
InChIInChI=1S/C26H30F3N5O2/c1-6-15-10-16-23(31-32(5)24(16)14-8-18(27)22(29)19(28)9-14)20(7-2)34(15)25(35)17-11-30-33-13-26(3,4)36-12-21(17)33/h8-9,11,15,20H,6-7,10,12-13H2,1-5H3
InChIKeyNKQVEYPWXDKHJN-UHFFFAOYSA-N
XLogP4.94
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze [5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-3-yl)methanone with MolForge

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Related Compounds

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CID 139301863
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CID 146454812
US11597728, Example 327
CID 146480298
US11597728, Example 326
CID 146480676
US11597728, Example 319
CID 146480779
US11597728, Example 325
CID 146480785
US11597728, Example 320
CID 157295544
US11597728, Example 190
CID 168058581
US11597728, Example 191
CID 168058582
US11597728, Example 382
CID 168058679
benzyl 3-(morpholine-4-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 134788049
ethyl 5-[1-[3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]buta-1,3-dienyl]-5-methylpyrazole-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate
CID 123889100

Frequently Asked Questions

What is the IUPAC name of [5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-3-yl)methanone?
The IUPAC name of [5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-3-yl)methanone (CID 146491675) is [5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-3-yl)methanone.
What is the SMILES notation for [5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-3-yl)methanone?
The canonical SMILES for [5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-3-yl)methanone is CCC1Cc2c(nn(C)c2-c2cc(F)c(F)c(F)c2)C(CC)N1C(=O)c1cnn2c1COC(C)(C)C2.
What is the InChIKey of [5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-3-yl)methanone?
The InChIKey is NKQVEYPWXDKHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O2/c1-6-15-10-16-23(31-32(5)24(16)14-8-18(27)22(29)19(28)9-14)20(7-2)34(15)25(35)17-11-30-33-13-26(3,4)36-12-21(17)33/h8-9,11,15,20H,6-7,10,12-13H2,1-5H3.
What are the key properties of [5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-3-yl)methanone?
[5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-3-yl)methanone has a molecular weight of 501.55 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-3-yl)methanone is sourced from PubChem (CID 146491675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).