ethyl 4-[(4S)-6-oxo-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]-1H-pyrazole-5-carboxylate

C18H18N6O3 — CID 136811765

IUPACethyl 4-[(4S)-6-oxo-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1[C@@H]1CC(=O)Nc2c1cnn2Cc1cccnc1
InChIInChI=1S/C18H18N6O3/c1-2-27-18(26)16-13(8-20-23-16)12-6-15(25)22-17-14(12)9-21-24(17)10-11-4-3-5-19-7-11/h3-5,7-9,12H,2,6,10H2,1H3,(H,20,23)(H,22,25)/t12-/m0/s1
InChIKeyFNTQDGRRCULJDF-LBPRGKRZSA-N
MW366.38 g/mol
LogP1.70
Rot. Bonds5

About ethyl 4-[(4S)-6-oxo-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]-1H-pyrazole-5-carboxylate

ethyl 4-[(4S)-6-oxo-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]-1H-pyrazole-5-carboxylate (PubChem CID 136811765) has the molecular formula C18H18N6O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is ethyl 4-[(4S)-6-oxo-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4S)-6-oxo-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]-1H-pyrazole-5-carboxylate
PubChem CID136811765
Molecular FormulaC18H18N6O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Nameethyl 4-[(4S)-6-oxo-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1[C@@H]1CC(=O)Nc2c1cnn2Cc1cccnc1
InChIInChI=1S/C18H18N6O3/c1-2-27-18(26)16-13(8-20-23-16)12-6-15(25)22-17-14(12)9-21-24(17)10-11-4-3-5-19-7-11/h3-5,7-9,12H,2,6,10H2,1H3,(H,20,23)(H,22,25)/t12-/m0/s1
InChIKeyFNTQDGRRCULJDF-LBPRGKRZSA-N
XLogP1.70
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[(4S)-6-oxo-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]-1H-pyrazole-5-carboxylate with MolForge

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Related Compounds

(4R)-4-(2-propylsulfanylpyrimidin-5-yl)-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136820565
4-(5-methoxy-2-pyrazol-1-ylphenyl)-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 170511511
ethyl 4-(8-methyl-2-oxo-7-pyrrolidin-1-yl-3,4-dihydro-1H-quinolin-4-yl)-1H-pyrazole-5-carboxylate
CID 50958965
2-(1-benzyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile
CID 170502552
1-methyl-4-[3-(pyridin-3-ylmethoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135632597
ethyl 5-propan-2-yl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate
CID 103105296
1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135655914
(4R)-4-[4-[(dimethylamino)methyl]thiophen-2-yl]-1-(pyridin-4-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136820698
ethyl 5-methyl-4-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carboxylate
CID 83233129
1-ethyl-4-[3-(2-hydroxyethoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 169420538
(4S)-1-(pyridin-4-ylmethyl)-4-[4-(1,2,4-triazol-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136713773
tert-butyl 5-methyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate
CID 103112569

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4S)-6-oxo-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-[(4S)-6-oxo-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]-1H-pyrazole-5-carboxylate (CID 136811765) is ethyl 4-[(4S)-6-oxo-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[(4S)-6-oxo-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-[(4S)-6-oxo-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]ncc1[C@@H]1CC(=O)Nc2c1cnn2Cc1cccnc1.
What is the InChIKey of ethyl 4-[(4S)-6-oxo-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]-1H-pyrazole-5-carboxylate?
The InChIKey is FNTQDGRRCULJDF-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18N6O3/c1-2-27-18(26)16-13(8-20-23-16)12-6-15(25)22-17-14(12)9-21-24(17)10-11-4-3-5-19-7-11/h3-5,7-9,12H,2,6,10H2,1H3,(H,20,23)(H,22,25)/t12-/m0/s1.
What are the key properties of ethyl 4-[(4S)-6-oxo-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]-1H-pyrazole-5-carboxylate?
ethyl 4-[(4S)-6-oxo-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]-1H-pyrazole-5-carboxylate has a molecular weight of 366.38 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4S)-6-oxo-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 136811765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).