2-[4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C21H22N8O3 — CID 137049484

IUPAC2-[4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCC(c3noc(C4CC4)n3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C21H22N8O3/c1-12-15(11-22-29(12)21-24-18(30)16-3-2-8-28(16)25-21)20(31)27-9-6-13(7-10-27)17-23-19(32-26-17)14-4-5-14/h2-3,8,11,13-14H,4-7,9-10H2,1H3,(H,24,25,30)
InChIKeySEXPQTBCTOVKPL-UHFFFAOYSA-N
MW434.46 g/mol
LogP1.80
Rot. Bonds4

About 2-[4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049484) has the molecular formula C21H22N8O3 and a molecular weight of 434.46 g/mol. Its IUPAC name is 2-[4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049484
Molecular FormulaC21H22N8O3
Molecular Weight434.46 g/mol
Exact Mass434.18
IUPAC Name2-[4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCC(c3noc(C4CC4)n3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C21H22N8O3/c1-12-15(11-22-29(12)21-24-18(30)16-3-2-8-28(16)25-21)20(31)27-9-6-13(7-10-27)17-23-19(32-26-17)14-4-5-14/h2-3,8,11,13-14H,4-7,9-10H2,1H3,(H,24,25,30)
InChIKeySEXPQTBCTOVKPL-UHFFFAOYSA-N
XLogP1.80
TPSA127.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-(azetidine-1-carbonyl)-1-methyl-N-(2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-5-carboxamide
CID 71538978
2-methyl-4-(pyrrolidine-1-carbonyl)-2H-pyrazole-3-carboxylic acid {2-[(2-fluoro-ethyl)-methyl-amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl}-amide
CID 86666029
4-(azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid [2-(cyclopropyl-methyl-amino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-amide
CID 67968033
CID 137049058
CID 137049058
4-N,4-N,1-trimethyl-5-N-(2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide
CID 165415043
4-(azetidine-1-carbonyl)-N-(2-(dimethylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1-methyl-1H-pyrazole-5-carboxamide
CID 57377746
N-(2-(dimethylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1-methyl-4-(pyrrolidine-1-carbonyl)-1H-pyrazole-5-carboxamide
CID 57377849
4-(azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid (2-isopropyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-amide
CID 57378065
4-(azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid [2-(ethyl-methylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-amide
CID 57378180
4-(azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid (2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-amide
CID 57378287
4-(azetidine-1-carbonyl)-1-methyl-N-[2-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]pyrazole-5-carboxamide
CID 149717714
2-[4-[3-[(1R)-1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide
CID 56952957

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049484) is 2-[4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CCC(c3noc(C4CC4)n3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is SEXPQTBCTOVKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O3/c1-12-15(11-22-29(12)21-24-18(30)16-3-2-8-28(16)25-21)20(31)27-9-6-13(7-10-27)17-23-19(32-26-17)14-4-5-14/h2-3,8,11,13-14H,4-7,9-10H2,1H3,(H,24,25,30).
What are the key properties of 2-[4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 434.46 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).