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

C18H17ClN4O — CID 118879489

IUPAC[2-(2-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
SMILESCc1[nH]nc2ncc(C(=O)N3CCCC3c3ccccc3Cl)cc12
InChIInChI=1S/C18H17ClN4O/c1-11-14-9-12(10-20-17(14)22-21-11)18(24)23-8-4-7-16(23)13-5-2-3-6-15(13)19/h2-3,5-6,9-10,16H,4,7-8H2,1H3,(H,20,21,22)
InChIKeyGDHUJMZVXRCWBQ-UHFFFAOYSA-N
MW340.81 g/mol
LogP3.90
Rot. Bonds2

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

[2-(2-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone (PubChem CID 118879489) has the molecular formula C18H17ClN4O and a molecular weight of 340.81 g/mol. Its IUPAC name is [2-(2-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone.

Molecular Properties

Compound Name[2-(2-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
PubChem CID118879489
Molecular FormulaC18H17ClN4O
Molecular Weight340.81 g/mol
Exact Mass340.11
IUPAC Name[2-(2-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
SMILESCc1[nH]nc2ncc(C(=O)N3CCCC3c3ccccc3Cl)cc12
InChIInChI=1S/C18H17ClN4O/c1-11-14-9-12(10-20-17(14)22-21-11)18(24)23-8-4-7-16(23)13-5-2-3-6-15(13)19/h2-3,5-6,9-10,16H,4,7-8H2,1H3,(H,20,21,22)
InChIKeyGDHUJMZVXRCWBQ-UHFFFAOYSA-N
XLogP3.90
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone?
The IUPAC name of [2-(2-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone (CID 118879489) is [2-(2-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone.
What is the SMILES notation for [2-(2-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone?
The canonical SMILES for [2-(2-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone is Cc1[nH]nc2ncc(C(=O)N3CCCC3c3ccccc3Cl)cc12.
What is the InChIKey of [2-(2-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone?
The InChIKey is GDHUJMZVXRCWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O/c1-11-14-9-12(10-20-17(14)22-21-11)18(24)23-8-4-7-16(23)13-5-2-3-6-15(13)19/h2-3,5-6,9-10,16H,4,7-8H2,1H3,(H,20,21,22).
What are the key properties of [2-(2-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone?
[2-(2-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone has a molecular weight of 340.81 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone is sourced from PubChem (CID 118879489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).