2-[5-methyl-4-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C18H20N6O3 — CID 137049467

IUPAC2-[5-methyl-4-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCC3(CCOC3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C18H20N6O3/c1-12-13(16(26)22-7-4-18(10-22)5-8-27-11-18)9-19-24(12)17-20-15(25)14-3-2-6-23(14)21-17/h2-3,6,9H,4-5,7-8,10-11H2,1H3,(H,20,21,25)
InChIKeyZXONQFNBOSSCFR-UHFFFAOYSA-N
MW368.40 g/mol
LogP0.77
Rot. Bonds2

About 2-[5-methyl-4-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[5-methyl-4-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049467) has the molecular formula C18H20N6O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is 2-[5-methyl-4-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[5-methyl-4-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049467
Molecular FormulaC18H20N6O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC Name2-[5-methyl-4-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCC3(CCOC3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C18H20N6O3/c1-12-13(16(26)22-7-4-18(10-22)5-8-27-11-18)9-19-24(12)17-20-15(25)14-3-2-6-23(14)21-17/h2-3,6,9H,4-5,7-8,10-11H2,1H3,(H,20,21,25)
InChIKeyZXONQFNBOSSCFR-UHFFFAOYSA-N
XLogP0.77
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-methyl-4-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Related Compounds

CID 137049058
CID 137049058
tert-butyl 2-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 137049022
2-[4-(6-azaspiro[2.5]octane-6-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049031
2-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049057
2-[4-(2-azaspiro[3.4]octane-2-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049059
tert-butyl N-methyl-N-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]azetidin-3-yl]carbamate
CID 137049065
2-[4-(5-azaspiro[2.5]octane-5-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049066
1-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]cyclopropane-1-carbonitrile
CID 137049072
2-[5-methyl-4-[4-(2,2,2-trifluoroethoxy)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049079
2-[4-(4-cyclopropyl-4-hydroxypiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049098
2-[4-(6,6-difluoro-3-azabicyclo[3.2.0]heptane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049101
2-[5-methyl-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049104

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[5-methyl-4-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049467) is 2-[5-methyl-4-(2-oxa-7-azaspiro[4.4]nonane-7-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-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[5-methyl-4-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CCC3(CCOC3)C2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[5-methyl-4-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is ZXONQFNBOSSCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3/c1-12-13(16(26)22-7-4-18(10-22)5-8-27-11-18)9-19-24(12)17-20-15(25)14-3-2-6-23(14)21-17/h2-3,6,9H,4-5,7-8,10-11H2,1H3,(H,20,21,25).
What are the key properties of 2-[5-methyl-4-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[5-methyl-4-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 368.40 g/mol, XLogP of 0.77, 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-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).