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

C19H21N7O3 — CID 145287254

IUPAC8-[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
SMILESCc1c(C(=O)N2CCN(C=O)C3(CCC3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C19H21N7O3/c1-13-14(17(29)23-8-9-24(12-27)19(11-23)5-3-6-19)10-20-26(13)18-21-16(28)15-4-2-7-25(15)22-18/h2,4,7,10,12H,3,5-6,8-9,11H2,1H3,(H,21,22,28)
InChIKeyFDEGERTTZRPZGU-UHFFFAOYSA-N
MW395.42 g/mol
LogP0.35
Rot. Bonds3

About 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

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 (PubChem CID 145287254) 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]-5,8-diazaspiro[3.5]nonane-5-carbaldehyde.

Molecular Properties

Compound Name8-[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
PubChem CID145287254
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]-5,8-diazaspiro[3.5]nonane-5-carbaldehyde
SMILESCc1c(C(=O)N2CCN(C=O)C3(CCC3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C19H21N7O3/c1-13-14(17(29)23-8-9-24(12-27)19(11-23)5-3-6-19)10-20-26(13)18-21-16(28)15-4-2-7-25(15)22-18/h2,4,7,10,12H,3,5-6,8-9,11H2,1H3,(H,21,22,28)
InChIKeyFDEGERTTZRPZGU-UHFFFAOYSA-N
XLogP0.35
TPSA108.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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
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-difluoroazepane-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049511
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
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
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
2-[4-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049793
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-[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-(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-[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

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]-5,8-diazaspiro[3.5]nonane-5-carbaldehyde?
The IUPAC name of 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) is 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.
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]-5,8-diazaspiro[3.5]nonane-5-carbaldehyde?
The canonical SMILES for 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 is Cc1c(C(=O)N2CCN(C=O)C3(CCC3)C2)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]-5,8-diazaspiro[3.5]nonane-5-carbaldehyde?
The InChIKey is FDEGERTTZRPZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O3/c1-13-14(17(29)23-8-9-24(12-27)19(11-23)5-3-6-19)10-20-26(13)18-21-16(28)15-4-2-7-25(15)22-18/h2,4,7,10,12H,3,5-6,8-9,11H2,1H3,(H,21,22,28).
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]-5,8-diazaspiro[3.5]nonane-5-carbaldehyde?
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 has a molecular weight of 395.42 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 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]-5,8-diazaspiro[3.5]nonane-5-carbaldehyde is sourced from PubChem (CID 145287254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).