1-[4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]pyrazol-1-yl]propan-2-ol

C21H20N6O — CID 118651379

IUPAC1-[4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]pyrazol-1-yl]propan-2-ol
SMILESCC(O)Cn1cc(-c2ccc3[nH]n(Cc4ccc5ncccc5c4)c3n2)cn1
InChIInChI=1S/C21H20N6O/c1-14(28)11-26-13-17(10-23-26)19-6-7-20-21(24-19)27(25-20)12-15-4-5-18-16(9-15)3-2-8-22-18/h2-10,13-14,25,28H,11-12H2,1H3
InChIKeyJZCNXJPVZPEBCC-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.21
Rot. Bonds5

About 1-[4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]pyrazol-1-yl]propan-2-ol

1-[4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]pyrazol-1-yl]propan-2-ol (PubChem CID 118651379) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is 1-[4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]pyrazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]pyrazol-1-yl]propan-2-ol
PubChem CID118651379
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC Name1-[4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]pyrazol-1-yl]propan-2-ol
SMILESCC(O)Cn1cc(-c2ccc3[nH]n(Cc4ccc5ncccc5c4)c3n2)cn1
InChIInChI=1S/C21H20N6O/c1-14(28)11-26-13-17(10-23-26)19-6-7-20-21(24-19)27(25-20)12-15-4-5-18-16(9-15)3-2-8-22-18/h2-10,13-14,25,28H,11-12H2,1H3
InChIKeyJZCNXJPVZPEBCC-UHFFFAOYSA-N
XLogP3.21
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]pyrazol-1-yl]propan-2-ol with MolForge

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Related Compounds

1-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]pyrazol-1-yl]propan-2-ol
CID 53262064
2-fluoro-4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]benzamide
CID 123641836
2-chloro-4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]benzamide
CID 123694813
1-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]pyrazol-1-yl]propan-2-one
CID 58514893
6-[[5-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]methyl]quinoline
CID 58514895
6-[[3-(1-propylpyrazol-4-yl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-8-yl]methyl]imidazo[1,2-a]pyridine
CID 118214093
1-pyrrolidin-1-yl-2-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]pyrazol-1-yl]ethanone
CID 58514905
1-[1-(quinolin-6-ylmethyl)triazol-4-yl]ethanol
CID 81444006
methanesulfonic acid;2-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol
CID 24852079
6-[[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline
CID 59341868
6-[[5-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;hydrochloride
CID 66995540
1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethanol
CID 59341838

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]pyrazol-1-yl]propan-2-ol?
The IUPAC name of 1-[4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]pyrazol-1-yl]propan-2-ol (CID 118651379) is 1-[4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]pyrazol-1-yl]propan-2-ol.
What is the SMILES notation for 1-[4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]pyrazol-1-yl]propan-2-ol?
The canonical SMILES for 1-[4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]pyrazol-1-yl]propan-2-ol is CC(O)Cn1cc(-c2ccc3[nH]n(Cc4ccc5ncccc5c4)c3n2)cn1.
What is the InChIKey of 1-[4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]pyrazol-1-yl]propan-2-ol?
The InChIKey is JZCNXJPVZPEBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O/c1-14(28)11-26-13-17(10-23-26)19-6-7-20-21(24-19)27(25-20)12-15-4-5-18-16(9-15)3-2-8-22-18/h2-10,13-14,25,28H,11-12H2,1H3.
What are the key properties of 1-[4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]pyrazol-1-yl]propan-2-ol?
1-[4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]pyrazol-1-yl]propan-2-ol has a molecular weight of 372.43 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 118651379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).