2-[4-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C19H22N6O3 — CID 137049631

IUPAC2-[4-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCC3OCCCC3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C19H22N6O3/c1-12-14(18(27)23-8-6-16-13(11-23)4-3-9-28-16)10-20-25(12)19-21-17(26)15-5-2-7-24(15)22-19/h2,5,7,10,13,16H,3-4,6,8-9,11H2,1H3,(H,21,22,26)
InChIKeyCMXOSJDZBJPPJP-UHFFFAOYSA-N
MW382.42 g/mol
LogP1.16
Rot. Bonds2

About 2-[4-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[4-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049631) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-[4-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049631
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Name2-[4-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCC3OCCCC3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C19H22N6O3/c1-12-14(18(27)23-8-6-16-13(11-23)4-3-9-28-16)10-20-25(12)19-21-17(26)15-5-2-7-24(15)22-19/h2,5,7,10,13,16H,3-4,6,8-9,11H2,1H3,(H,21,22,26)
InChIKeyCMXOSJDZBJPPJP-UHFFFAOYSA-N
XLogP1.16
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Related Compounds

2-[5-methyl-4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049812
2-[4-(3-fluoro-4-methylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049641
2-[5-methyl-4-[(1R,5S)-9-(2,2,2-trifluoroethyl)-3-azabicyclo[3.3.1]nonane-3-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049638
2-[5-methyl-4-(4-methylsulfonylpiperidine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137128020
2-[4-(5-hydroxy-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049336
2-[4-(4,4-difluoroazepane-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049511
2-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137128223
2-[4-[4-(4,4-difluoropiperidin-1-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049455
2-[4-[4-(2,2-difluorocyclopentyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049839
tert-butyl 2-methyl-4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate
CID 137049525
2-[5-methyl-4-[4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049713
8-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-1-one
CID 137049411

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[4-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049631) is 2-[4-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[4-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[4-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CCC3OCCCC3C2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[4-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is CMXOSJDZBJPPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3/c1-12-14(18(27)23-8-6-16-13(11-23)4-3-9-28-16)10-20-25(12)19-21-17(26)15-5-2-7-24(15)22-19/h2,5,7,10,13,16H,3-4,6,8-9,11H2,1H3,(H,21,22,26).
What are the key properties of 2-[4-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[4-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 382.42 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).