5-chloro-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C16H13ClN4O3 — CID 86843309

IUPAC5-chloro-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCc1[nH]nc2ncc(NC(=O)c3cc(Cl)c4c(c3)OCCO4)cc12
InChIInChI=1S/C16H13ClN4O3/c1-8-11-6-10(7-18-15(11)21-20-8)19-16(22)9-4-12(17)14-13(5-9)23-2-3-24-14/h4-7H,2-3H2,1H3,(H,19,22)(H,18,20,21)
InChIKeyDQWTZMWOSLUTDS-UHFFFAOYSA-N
MW344.76 g/mol
LogP2.94
Rot. Bonds2

About 5-chloro-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide

5-chloro-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 86843309) has the molecular formula C16H13ClN4O3 and a molecular weight of 344.76 g/mol. Its IUPAC name is 5-chloro-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID86843309
Molecular FormulaC16H13ClN4O3
Molecular Weight344.76 g/mol
Exact Mass344.07
IUPAC Name5-chloro-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCc1[nH]nc2ncc(NC(=O)c3cc(Cl)c4c(c3)OCCO4)cc12
InChIInChI=1S/C16H13ClN4O3/c1-8-11-6-10(7-18-15(11)21-20-8)19-16(22)9-4-12(17)14-13(5-9)23-2-3-24-14/h4-7H,2-3H2,1H3,(H,19,22)(H,18,20,21)
InChIKeyDQWTZMWOSLUTDS-UHFFFAOYSA-N
XLogP2.94
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 5-chloro-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 86843309) is 5-chloro-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 5-chloro-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 5-chloro-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide is Cc1[nH]nc2ncc(NC(=O)c3cc(Cl)c4c(c3)OCCO4)cc12.
What is the InChIKey of 5-chloro-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is DQWTZMWOSLUTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O3/c1-8-11-6-10(7-18-15(11)21-20-8)19-16(22)9-4-12(17)14-13(5-9)23-2-3-24-14/h4-7H,2-3H2,1H3,(H,19,22)(H,18,20,21).
What are the key properties of 5-chloro-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
5-chloro-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 344.76 g/mol, XLogP of 2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 86843309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).