[2-(4-chlorophenyl)azepan-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone

C20H21ClN4O — CID 130423609

IUPAC[2-(4-chlorophenyl)azepan-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
SMILESCc1[nH]nc2ncc(C(=O)N3CCCCCC3c3ccc(Cl)cc3)cc12
InChIInChI=1S/C20H21ClN4O/c1-13-17-11-15(12-22-19(17)24-23-13)20(26)25-10-4-2-3-5-18(25)14-6-8-16(21)9-7-14/h6-9,11-12,18H,2-5,10H2,1H3,(H,22,23,24)
InChIKeyJJIFQNABIGXVOO-UHFFFAOYSA-N
MW368.87 g/mol
LogP4.68
Rot. Bonds2

About [2-(4-chlorophenyl)azepan-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone

[2-(4-chlorophenyl)azepan-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone (PubChem CID 130423609) has the molecular formula C20H21ClN4O and a molecular weight of 368.87 g/mol. Its IUPAC name is [2-(4-chlorophenyl)azepan-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone.

Molecular Properties

Compound Name[2-(4-chlorophenyl)azepan-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
PubChem CID130423609
Molecular FormulaC20H21ClN4O
Molecular Weight368.87 g/mol
Exact Mass368.14
IUPAC Name[2-(4-chlorophenyl)azepan-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
SMILESCc1[nH]nc2ncc(C(=O)N3CCCCCC3c3ccc(Cl)cc3)cc12
InChIInChI=1S/C20H21ClN4O/c1-13-17-11-15(12-22-19(17)24-23-13)20(26)25-10-4-2-3-5-18(25)14-6-8-16(21)9-7-14/h6-9,11-12,18H,2-5,10H2,1H3,(H,22,23,24)
InChIKeyJJIFQNABIGXVOO-UHFFFAOYSA-N
XLogP4.68
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
CID 118892627
(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[2-(4-propan-2-ylphenyl)pyrrolidin-1-yl]methanone
CID 118879521
[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
CID 130423553
(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 130423720
(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 130423555
[(2S)-2-[4-(aminomethyl)phenyl]pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
CID 130423677
[2-(2-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
CID 118879489
[2-(1H-indazol-5-yl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
CID 118879473
(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methanone
CID 130423668
[(2S,4R)-4-amino-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
CID 130423712
(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 95342397
[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-indazol-5-yl)methanone
CID 130423718

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)azepan-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone?
The IUPAC name of [2-(4-chlorophenyl)azepan-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone (CID 130423609) is [2-(4-chlorophenyl)azepan-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone.
What is the SMILES notation for [2-(4-chlorophenyl)azepan-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone?
The canonical SMILES for [2-(4-chlorophenyl)azepan-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone is Cc1[nH]nc2ncc(C(=O)N3CCCCCC3c3ccc(Cl)cc3)cc12.
What is the InChIKey of [2-(4-chlorophenyl)azepan-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone?
The InChIKey is JJIFQNABIGXVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O/c1-13-17-11-15(12-22-19(17)24-23-13)20(26)25-10-4-2-3-5-18(25)14-6-8-16(21)9-7-14/h6-9,11-12,18H,2-5,10H2,1H3,(H,22,23,24).
What are the key properties of [2-(4-chlorophenyl)azepan-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone?
[2-(4-chlorophenyl)azepan-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone has a molecular weight of 368.87 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)azepan-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone is sourced from PubChem (CID 130423609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).