3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridine-6-carbaldehyde

C22H17ClN4O3 — CID 164519725

IUPAC3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridine-6-carbaldehyde
SMILESCn1nc(Nc2cccc(-c3ccc4c(c3)OCCO4)c2Cl)c2ncc(C=O)cc21
InChIInChI=1S/C22H17ClN4O3/c1-27-17-9-13(12-28)11-24-21(17)22(26-27)25-16-4-2-3-15(20(16)23)14-5-6-18-19(10-14)30-8-7-29-18/h2-6,9-12H,7-8H2,1H3,(H,25,26)
InChIKeyIWGSEZWPFDTFOX-UHFFFAOYSA-N
MW420.86 g/mol
LogP4.62
Rot. Bonds4

About 3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridine-6-carbaldehyde

3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridine-6-carbaldehyde (PubChem CID 164519725) has the molecular formula C22H17ClN4O3 and a molecular weight of 420.86 g/mol. Its IUPAC name is 3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridine-6-carbaldehyde.

Molecular Properties

Compound Name3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridine-6-carbaldehyde
PubChem CID164519725
Molecular FormulaC22H17ClN4O3
Molecular Weight420.86 g/mol
Exact Mass420.10
IUPAC Name3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridine-6-carbaldehyde
SMILESCn1nc(Nc2cccc(-c3ccc4c(c3)OCCO4)c2Cl)c2ncc(C=O)cc21
InChIInChI=1S/C22H17ClN4O3/c1-27-17-9-13(12-28)11-24-21(17)22(26-27)25-16-4-2-3-15(20(16)23)14-5-6-18-19(10-14)30-8-7-29-18/h2-6,9-12H,7-8H2,1H3,(H,25,26)
InChIKeyIWGSEZWPFDTFOX-UHFFFAOYSA-N
XLogP4.62
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 54.62
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

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
(2S,4R)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridin-6-yl]-hydroxymethyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 175259814
N-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]ethyl]acetamide
CID 175259745
2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]propanoic acid
CID 175259809
3-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]propane-1,2-diol
CID 175259711
N-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]amino]ethyl]acetamide
CID 175259793
N-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-[1,2]thiazolo[4,5-b]pyridin-3-amine
CID 175734090
2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid
CID 175734073
2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxy-2-methylpropanoic acid
CID 175734095
2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]ethanol
CID 146339389
[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-6-yl]methylideneamino] 2-hydroxybutanoate
CID 175576337
2-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1-methylindazol-6-yl]amino]propanoic acid
CID 175259790

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridine-6-carbaldehyde?
The IUPAC name of 3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridine-6-carbaldehyde (CID 164519725) is 3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridine-6-carbaldehyde.
What is the SMILES notation for 3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridine-6-carbaldehyde?
The canonical SMILES for 3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridine-6-carbaldehyde is Cn1nc(Nc2cccc(-c3ccc4c(c3)OCCO4)c2Cl)c2ncc(C=O)cc21.
What is the InChIKey of 3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridine-6-carbaldehyde?
The InChIKey is IWGSEZWPFDTFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O3/c1-27-17-9-13(12-28)11-24-21(17)22(26-27)25-16-4-2-3-15(20(16)23)14-5-6-18-19(10-14)30-8-7-29-18/h2-6,9-12H,7-8H2,1H3,(H,25,26).
What are the key properties of 3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridine-6-carbaldehyde?
3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridine-6-carbaldehyde has a molecular weight of 420.86 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridine-6-carbaldehyde is sourced from PubChem (CID 164519725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).