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

C19H21N7O3 — CID 137049411

IUPAC8-[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
SMILESCc1c(C(=O)N2CCC3(CCNC3=O)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C19H21N7O3/c1-12-13(16(28)24-9-5-19(6-10-24)4-7-20-17(19)29)11-21-26(12)18-22-15(27)14-3-2-8-25(14)23-18/h2-3,8,11H,4-7,9-10H2,1H3,(H,20,29)(H,22,23,27)
InChIKeyDYBMKOBRUCYWCO-UHFFFAOYSA-N
MW395.42 g/mol
LogP0.26
Rot. Bonds2

About 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

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 (PubChem CID 137049411) has the molecular formula C19H21N7O3 and a molecular weight of 395.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[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
PubChem CID137049411
Molecular FormulaC19H21N7O3
Molecular Weight395.42 g/mol
Exact Mass395.17
IUPAC Name8-[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
SMILESCc1c(C(=O)N2CCC3(CCNC3=O)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C19H21N7O3/c1-12-13(16(28)24-9-5-19(6-10-24)4-7-20-17(19)29)11-21-26(12)18-22-15(27)14-3-2-8-25(14)23-18/h2-3,8,11H,4-7,9-10H2,1H3,(H,20,29)(H,22,23,27)
InChIKeyDYBMKOBRUCYWCO-UHFFFAOYSA-N
XLogP0.26
TPSA117.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-difluoroazepane-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049511
3-fluoro-1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]pyrrolidine-3-carbonitrile
CID 137049650
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
tert-butyl 7-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 137049276
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-[5-methyl-4-[2-(3,3,3-trifluoropropyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049791
2-[5-methyl-4-[4-(1,1,1-trifluorobutan-2-ylidene)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049521
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
2-[5-methyl-4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049613
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
8-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-5,8-diazaspiro[3.5]nonane-5-carbaldehyde
CID 145287254

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C(=O)N2CCC3(CCNC3=O)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 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?
The InChIKey is DYBMKOBRUCYWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O3/c1-12-13(16(28)24-9-5-19(6-10-24)4-7-20-17(19)29)11-21-26(12)18-22-15(27)14-3-2-8-25(14)23-18/h2-3,8,11H,4-7,9-10H2,1H3,(H,20,29)(H,22,23,27).
What are the key properties of 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?
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 has a molecular weight of 395.42 g/mol, XLogP of 0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137049411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).