N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide

C22H17ClN4O3 — CID 18583506

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(-c2ccccc2)c2ncc(C(=O)NCc3ccc4c(c3)OCO4)c(Cl)c12
InChIInChI=1S/C22H17ClN4O3/c1-13-19-20(23)16(11-24-21(19)27(26-13)15-5-3-2-4-6-15)22(28)25-10-14-7-8-17-18(9-14)30-12-29-17/h2-9,11H,10,12H2,1H3,(H,25,28)
InChIKeyWWZNPEPLRLTDOD-UHFFFAOYSA-N
MW420.86 g/mol
LogP4.04
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 18583506) has the molecular formula C22H17ClN4O3 and a molecular weight of 420.86 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID18583506
Molecular FormulaC22H17ClN4O3
Molecular Weight420.86 g/mol
Exact Mass420.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(-c2ccccc2)c2ncc(C(=O)NCc3ccc4c(c3)OCO4)c(Cl)c12
InChIInChI=1S/C22H17ClN4O3/c1-13-19-20(23)16(11-24-21(19)27(26-13)15-5-3-2-4-6-15)22(28)25-10-14-7-8-17-18(9-14)30-12-29-17/h2-9,11H,10,12H2,1H3,(H,25,28)
InChIKeyWWZNPEPLRLTDOD-UHFFFAOYSA-N
XLogP4.04
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20914926
4-chloro-1-(4-fluorophenyl)-3-methyl-N-[(4-methylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 7626855
4-chloro-N-[(4-fluorophenyl)methyl]-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 7627313
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 24555312
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-methylpyridine-3-carboxamide
CID 81228237
4-chloro-3-methyl-1-phenyl-N-(3-propan-2-yloxypropyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 7626641
N-[(2R)-butan-2-yl]-4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 7626608
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2667626
4-chloro-3-methyl-1-phenyl-N-(1-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 43996622
4-chloro-1-(4-methoxyphenyl)-3-methyl-N-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 7626969
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-6-oxo-1,4-diphenylpyrazolo[5,4-b]pyridin-7-yl)acetamide
CID 22575764
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-ethyl-1-phenylpyrazole-4-carboxamide
CID 55569850

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 18583506) is N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(-c2ccccc2)c2ncc(C(=O)NCc3ccc4c(c3)OCO4)c(Cl)c12.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is WWZNPEPLRLTDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O3/c1-13-19-20(23)16(11-24-21(19)27(26-13)15-5-3-2-4-6-15)22(28)25-10-14-7-8-17-18(9-14)30-12-29-17/h2-9,11H,10,12H2,1H3,(H,25,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 420.86 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 18583506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).