3-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridin-6-yl]methylideneamino]propane-1,2-diol

C25H24ClN5O4 — CID 175259737

IUPAC3-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridin-6-yl]methylideneamino]propane-1,2-diol
SMILESCn1nc(Nc2cccc(-c3ccc4c(c3)OCCO4)c2Cl)c2ncc(/C=N/CC(O)CO)cc21
InChIInChI=1S/C25H24ClN5O4/c1-31-20-9-15(11-27-13-17(33)14-32)12-28-24(20)25(30-31)29-19-4-2-3-18(23(19)26)16-5-6-21-22(10-16)35-8-7-34-21/h2-6,9-12,17,32-33H,7-8,13-14H2,1H3,(H,29,30)/b27-11+
InChIKeyQAMMIZQZQHIHRZ-LUOAPIJWSA-N
MW493.95 g/mol
LogP3.58
Rot. Bonds7

About 3-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridin-6-yl]methylideneamino]propane-1,2-diol

3-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridin-6-yl]methylideneamino]propane-1,2-diol (PubChem CID 175259737) has the molecular formula C25H24ClN5O4 and a molecular weight of 493.95 g/mol. Its IUPAC name is 3-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridin-6-yl]methylideneamino]propane-1,2-diol.

Molecular Properties

Compound Name3-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridin-6-yl]methylideneamino]propane-1,2-diol
PubChem CID175259737
Molecular FormulaC25H24ClN5O4
Molecular Weight493.95 g/mol
Exact Mass493.15
IUPAC Name3-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridin-6-yl]methylideneamino]propane-1,2-diol
SMILESCn1nc(Nc2cccc(-c3ccc4c(c3)OCCO4)c2Cl)c2ncc(/C=N/CC(O)CO)cc21
InChIInChI=1S/C25H24ClN5O4/c1-31-20-9-15(11-27-13-17(33)14-32)12-28-24(20)25(30-31)29-19-4-2-3-18(23(19)26)16-5-6-21-22(10-16)35-8-7-34-21/h2-6,9-12,17,32-33H,7-8,13-14H2,1H3,(H,29,30)/b27-11+
InChIKeyQAMMIZQZQHIHRZ-LUOAPIJWSA-N
XLogP3.58
TPSA114.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.95
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridin-6-yl]methylideneamino]propane-1,2-diol?
The IUPAC name of 3-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridin-6-yl]methylideneamino]propane-1,2-diol (CID 175259737) is 3-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridin-6-yl]methylideneamino]propane-1,2-diol.
What is the SMILES notation for 3-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridin-6-yl]methylideneamino]propane-1,2-diol?
The canonical SMILES for 3-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridin-6-yl]methylideneamino]propane-1,2-diol is Cn1nc(Nc2cccc(-c3ccc4c(c3)OCCO4)c2Cl)c2ncc(/C=N/CC(O)CO)cc21.
What is the InChIKey of 3-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridin-6-yl]methylideneamino]propane-1,2-diol?
The InChIKey is QAMMIZQZQHIHRZ-LUOAPIJWSA-N. The full InChI is InChI=1S/C25H24ClN5O4/c1-31-20-9-15(11-27-13-17(33)14-32)12-28-24(20)25(30-31)29-19-4-2-3-18(23(19)26)16-5-6-21-22(10-16)35-8-7-34-21/h2-6,9-12,17,32-33H,7-8,13-14H2,1H3,(H,29,30)/b27-11+.
What are the key properties of 3-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridin-6-yl]methylideneamino]propane-1,2-diol?
3-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridin-6-yl]methylideneamino]propane-1,2-diol has a molecular weight of 493.95 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridin-6-yl]methylideneamino]propane-1,2-diol is sourced from PubChem (CID 175259737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).