2-[5-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C23H22N6O3 — CID 137049056

IUPAC2-[5-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCC3(CC2)OCc2ccccc23)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C23H22N6O3/c1-15-17(13-24-29(15)22-25-20(30)19-7-4-10-28(19)26-22)21(31)27-11-8-23(9-12-27)18-6-3-2-5-16(18)14-32-23/h2-7,10,13H,8-9,11-12,14H2,1H3,(H,25,26,30)
InChIKeySNBATUQBFXAPQV-UHFFFAOYSA-N
MW430.47 g/mol
LogP2.18
Rot. Bonds2

About 2-[5-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[5-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049056) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is 2-[5-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[5-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049056
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Name2-[5-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCC3(CC2)OCc2ccccc23)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C23H22N6O3/c1-15-17(13-24-29(15)22-25-20(30)19-7-4-10-28(19)26-22)21(31)27-11-8-23(9-12-27)18-6-3-2-5-16(18)14-32-23/h2-7,10,13H,8-9,11-12,14H2,1H3,(H,25,26,30)
InChIKeySNBATUQBFXAPQV-UHFFFAOYSA-N
XLogP2.18
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Related Compounds

2-[4-(3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octane-8-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049068
2-[5-methyl-4-[4-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049670
2-[4-(4-methoxy-4-methylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049720
2-[4-[9-hydroxy-9-(trifluoromethyl)-3-azabicyclo[3.3.1]nonane-3-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049724
2-[4-(4-acetyl-4-phenylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049811
N-methyl-2-[3-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)pyrazol-1-yl]pyridine-3-carboxamide
CID 44561496
8-[4-(2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 155530704
1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile
CID 137049097
2-[4-(4-Methoxy-4-phenylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 137049214
1-[1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile
CID 137049236
2-[5-methyl-4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)-6-azaspiro[2.5]octane-6-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049263
2-[4-[4-[(4-fluorophenyl)methoxy]piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049434

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[5-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049056) is 2-[5-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[5-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[5-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CCC3(CC2)OCc2ccccc23)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[5-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is SNBATUQBFXAPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3/c1-15-17(13-24-29(15)22-25-20(30)19-7-4-10-28(19)26-22)21(31)27-11-8-23(9-12-27)18-6-3-2-5-16(18)14-32-23/h2-7,10,13H,8-9,11-12,14H2,1H3,(H,25,26,30).
What are the key properties of 2-[5-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[5-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 430.47 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).