4-[5-ethoxy-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile

C20H21N5O — CID 121289754

IUPAC4-[5-ethoxy-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile
SMILESCCOc1nc2cnn(C[C@H]3CCNC3)c2cc1-c1ccc(C#N)cc1
InChIInChI=1S/C20H21N5O/c1-2-26-20-17(16-5-3-14(10-21)4-6-16)9-19-18(24-20)12-23-25(19)13-15-7-8-22-11-15/h3-6,9,12,15,22H,2,7-8,11,13H2,1H3/t15-/m0/s1
InChIKeyLGMOQBSQPMEGLC-HNNXBMFYSA-N
MW347.42 g/mol
LogP2.98
Rot. Bonds5

About 4-[5-ethoxy-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile

4-[5-ethoxy-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile (PubChem CID 121289754) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-[5-ethoxy-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-ethoxy-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile
PubChem CID121289754
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name4-[5-ethoxy-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile
SMILESCCOc1nc2cnn(C[C@H]3CCNC3)c2cc1-c1ccc(C#N)cc1
InChIInChI=1S/C20H21N5O/c1-2-26-20-17(16-5-3-14(10-21)4-6-16)9-19-18(24-20)12-23-25(19)13-15-7-8-22-11-15/h3-6,9,12,15,22H,2,7-8,11,13H2,1H3/t15-/m0/s1
InChIKeyLGMOQBSQPMEGLC-HNNXBMFYSA-N
XLogP2.98
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-(4-methylphenyl)-1-(piperidin-4-ylmethyl)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile
CID 121283073
4-[5-(2-cyclopropylethoxy)-1-(pyrrolidin-3-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
CID 123724047
4-[5-[(4-iodophenyl)methoxy]-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
CID 118152124
4-[5-chloro-8-[[(3R)-pyrrolidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 150652221
4-[5-(4-methylphenyl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]benzonitrile
CID 118152103
tert-butyl (1S,5R)-6-[[6-(4-cyanophenyl)-5-(4-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 118152131
4-[5-(4-methylphenyl)-2-(piperidin-4-ylmethyl)pyrimidin-4-yl]benzonitrile
CID 147805770
4-[5-ethoxy-4-(1-methylindazol-5-yl)-1-(piperidin-3-ylmethyl)pyrazol-3-yl]-2-fluorobenzonitrile
CID 169102660
3-methyl-2-(pyrrolidin-3-ylmethyl)benzimidazole-5-carbonitrile
CID 84629732
(3R)-3-[(4-ethoxyphenoxy)methyl]pyrrolidine
CID 86321325
4-[5-chloro-7-[[(3S)-pyrrolidin-3-yl]methyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
CID 118917201
2-ethoxy-3-(piperidin-3-ylmethoxy)quinoxaline
CID 71639733

Frequently Asked Questions

What is the IUPAC name of 4-[5-ethoxy-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile?
The IUPAC name of 4-[5-ethoxy-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile (CID 121289754) is 4-[5-ethoxy-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile.
What is the SMILES notation for 4-[5-ethoxy-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile?
The canonical SMILES for 4-[5-ethoxy-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile is CCOc1nc2cnn(C[C@H]3CCNC3)c2cc1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[5-ethoxy-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile?
The InChIKey is LGMOQBSQPMEGLC-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21N5O/c1-2-26-20-17(16-5-3-14(10-21)4-6-16)9-19-18(24-20)12-23-25(19)13-15-7-8-22-11-15/h3-6,9,12,15,22H,2,7-8,11,13H2,1H3/t15-/m0/s1.
What are the key properties of 4-[5-ethoxy-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile?
4-[5-ethoxy-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile has a molecular weight of 347.42 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethoxy-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile is sourced from PubChem (CID 121289754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).