11-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(2-methylfuran-3-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C20H22N6O2 — CID 155900819

IUPAC11-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(2-methylfuran-3-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCc1occc1-c1cc2nc3c(c(=O)n2[nH]1)CN(Cc1cnn(C)c1C)CC3
InChIInChI=1S/C20H22N6O2/c1-12-14(9-21-24(12)3)10-25-6-4-17-16(11-25)20(27)26-19(22-17)8-18(23-26)15-5-7-28-13(15)2/h5,7-9,23H,4,6,10-11H2,1-3H3
InChIKeyUFQXSNGGMVAKHD-UHFFFAOYSA-N
MW378.44 g/mol
LogP2.19
Rot. Bonds3

About 11-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(2-methylfuran-3-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

11-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(2-methylfuran-3-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 155900819) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 11-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(2-methylfuran-3-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name11-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(2-methylfuran-3-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID155900819
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name11-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(2-methylfuran-3-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCc1occc1-c1cc2nc3c(c(=O)n2[nH]1)CN(Cc1cnn(C)c1C)CC3
InChIInChI=1S/C20H22N6O2/c1-12-14(9-21-24(12)3)10-25-6-4-17-16(11-25)20(27)26-19(22-17)8-18(23-26)15-5-7-28-13(15)2/h5,7-9,23H,4,6,10-11H2,1-3H3
InChIKeyUFQXSNGGMVAKHD-UHFFFAOYSA-N
XLogP2.19
TPSA84.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 11-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(2-methylfuran-3-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

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Related Compounds

5-(2-methylfuran-3-yl)-11-[(2-methylpyrimidin-4-yl)methyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 155900721
5-(2-methylfuran-3-yl)-12-[(2-methylpyrimidin-4-yl)methyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 46960565
12-[(2-ethoxyphenyl)methyl]-5-(2-methylfuran-3-yl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 95800628
12-[[5-(methoxymethyl)furan-2-yl]methyl]-5-(2-methylfuran-3-yl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98070043
12-[(4-ethoxyphenyl)methyl]-5-(2-methylfuran-3-yl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110244894
5-methyl-2-(2-methylfuran-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 98078005
12-[(2-methoxy-3-methylphenyl)methyl]-5-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one;hydrochloride
CID 171667624
3-(1,3-benzodioxol-5-yl)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 42511763
11-[(2-fluorophenyl)methyl]-5-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98116335
methyl 4-[(5-tert-butyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl)methyl]benzoate
CID 98062483
5-cyclopropyl-11-(3-methylbutyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92579080
2-amino-6-[[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944725

Frequently Asked Questions

What is the IUPAC name of 11-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(2-methylfuran-3-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 11-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(2-methylfuran-3-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 155900819) is 11-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(2-methylfuran-3-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 11-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(2-methylfuran-3-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 11-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(2-methylfuran-3-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is Cc1occc1-c1cc2nc3c(c(=O)n2[nH]1)CN(Cc1cnn(C)c1C)CC3.
What is the InChIKey of 11-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(2-methylfuran-3-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is UFQXSNGGMVAKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-12-14(9-21-24(12)3)10-25-6-4-17-16(11-25)20(27)26-19(22-17)8-18(23-26)15-5-7-28-13(15)2/h5,7-9,23H,4,6,10-11H2,1-3H3.
What are the key properties of 11-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(2-methylfuran-3-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(2-methylfuran-3-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 378.44 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(2-methylfuran-3-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 155900819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).