1,5-dimethylpyrazole-3-carboxylic acid;2-(methyliminomethyl)phenol;2-pyrazol-1-ylphenol;(2S)-pyrrolidine-2-carboxylic acid;quinoline-2-carboxylic acid;quinolin-8-ol

C47H48N8O9 — CID 163678496

IUPAC1,5-dimethylpyrazole-3-carboxylic acid;2-(methyliminomethyl)phenol;2-pyrazol-1-ylphenol;(2S)-pyrrolidine-2-carboxylic acid;quinoline-2-carboxylic acid;quinolin-8-ol
SMILESC/N=C/c1ccccc1O.Cc1cc(C(=O)O)nn1C.O=C(O)[C@@H]1CCCN1.O=C(O)c1ccc2ccccc2n1.Oc1cccc2cccnc12.Oc1ccccc1-n1cccn1
InChIInChI=1S/C10H7NO2.C9H8N2O.C9H7NO.C8H9NO.C6H8N2O2.C5H9NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;12-9-5-2-1-4-8(9)11-7-3-6-10-11;11-8-5-1-3-7-4-2-6-10-9(7)8;1-9-6-7-4-2-3-5-8(7)10;1-4-3-5(6(9)10)7-8(4)2;7-5(8)4-2-1-3-6-4/h1-6H,(H,12,13);1-7,12H;1-6,11H;2-6,10H,1H3;3H,1-2H3,(H,9,10);4,6H,1-3H2,(H,7,8)/b;;;9-6+;;/t;;;;;4-/m.....0/s1
InChIKeyJIUHXJWRJJIGRX-DBAFRCQYSA-N
MW868.95 g/mol
LogP7.14
Rot. Bonds5

About 1,5-dimethylpyrazole-3-carboxylic acid;2-(methyliminomethyl)phenol;2-pyrazol-1-ylphenol;(2S)-pyrrolidine-2-carboxylic acid;quinoline-2-carboxylic acid;quinolin-8-ol

1,5-dimethylpyrazole-3-carboxylic acid;2-(methyliminomethyl)phenol;2-pyrazol-1-ylphenol;(2S)-pyrrolidine-2-carboxylic acid;quinoline-2-carboxylic acid;quinolin-8-ol (PubChem CID 163678496) has the molecular formula C47H48N8O9 and a molecular weight of 868.95 g/mol. Its IUPAC name is 1,5-dimethylpyrazole-3-carboxylic acid;2-(methyliminomethyl)phenol;2-pyrazol-1-ylphenol;(2S)-pyrrolidine-2-carboxylic acid;quinoline-2-carboxylic acid;quinolin-8-ol.

Molecular Properties

Compound Name1,5-dimethylpyrazole-3-carboxylic acid;2-(methyliminomethyl)phenol;2-pyrazol-1-ylphenol;(2S)-pyrrolidine-2-carboxylic acid;quinoline-2-carboxylic acid;quinolin-8-ol
PubChem CID163678496
Molecular FormulaC47H48N8O9
Molecular Weight868.95 g/mol
Exact Mass868.35
IUPAC Name1,5-dimethylpyrazole-3-carboxylic acid;2-(methyliminomethyl)phenol;2-pyrazol-1-ylphenol;(2S)-pyrrolidine-2-carboxylic acid;quinoline-2-carboxylic acid;quinolin-8-ol
SMILESC/N=C/c1ccccc1O.Cc1cc(C(=O)O)nn1C.O=C(O)[C@@H]1CCCN1.O=C(O)c1ccc2ccccc2n1.Oc1cccc2cccnc12.Oc1ccccc1-n1cccn1
InChIInChI=1S/C10H7NO2.C9H8N2O.C9H7NO.C8H9NO.C6H8N2O2.C5H9NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;12-9-5-2-1-4-8(9)11-7-3-6-10-11;11-8-5-1-3-7-4-2-6-10-9(7)8;1-9-6-7-4-2-3-5-8(7)10;1-4-3-5(6(9)10)7-8(4)2;7-5(8)4-2-1-3-6-4/h1-6H,(H,12,13);1-7,12H;1-6,11H;2-6,10H,1H3;3H,1-2H3,(H,9,10);4,6H,1-3H2,(H,7,8)/b;;;9-6+;;/t;;;;;4-/m.....0/s1
InChIKeyJIUHXJWRJJIGRX-DBAFRCQYSA-N
XLogP7.14
TPSA258.40 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500868.95
LogP ≤ 57.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1,5-dimethylpyrazole-3-carboxylic acid;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-(methyliminomethyl)phenol;N-[(Z)-4-phenyliminopent-2-en-2-yl]aniline;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid;quinoline-2-carboxylic acid;quinolin-8-ol
CID 158244230
1,1,1,5,5,5-Hexafluoro-4-hydroxypent-3-en-2-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;octakis(iridium);2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid;quinoline-2-carboxylic acid
CID 158851604
1,8a-dihydroquinoline-2-carboxylic acid;3,4-dihydro-2H-pyrrole-2-carboxylic acid;1,3-diphenylpropane-1,3-dione;1,1,1,5,5,5-hexafluoropentane-2,4-dione;2-(methyliminomethyl)phenol;pentane-2,4-dione;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-dione
CID 159523205
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;(Z)-4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;2-(methyliminomethyl)phenol;N-methylquinolin-8-amine;1H-pyrazol-1-ium-1-yl-(1H-pyrazol-2-ium-2-yl)-di(pyrazol-1-yl)boranuide;pyridine-2-carboxylic acid;quinolin-8-ol
CID 160164664
1,1,1,5,5,5-Hexafluoro-4-hydroxypent-3-en-2-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;nonakis(iridium);2-(methyliminomethyl)phenol;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid;quinoline-2-carboxylic acid
CID 160741657
3,4-dihydro-2H-pyrrole-2-carboxylic acid;1,3-diphenylpropane-1,3-dione;1,1,1,5,5,5-hexafluoropentane-2,4-dione;2-(methyliminomethyl)phenol;pentane-2,4-dione;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;quinoline-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-dione
CID 161492264
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;(Z)-4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;2-(methyliminomethyl)phenol;N-methylquinolin-8-amine;1H-pyrazol-2-ium-2-yl-tri(pyrazol-1-yl)boranuide;pyridine-2-carboxylic acid;quinolin-8-ol
CID 167712910
1,5-Dimethylpyrazole-3-carboxylic acid;heptakis(iridium);isoquinoline-1-carboxylic acid;isoquinoline-3-carboxylic acid;2-(methyliminomethyl)phenol;1-phenylpyrazole;2-phenylpyridine;quinolin-8-ol
CID 158931936
8-Methoxy-1-methylquinolin-1-ium;(2-methoxyphenyl)methylidene-dimethylazanium;1-(2-methoxyphenyl)-2-methylpyrazol-2-ium;methyl 2-methylisoquinolin-2-ium-3-carboxylate;2-methyl-1-(2-methylphenyl)pyrazol-2-ium;methyl 1,2,5-trimethylpyrazol-2-ium-3-carboxylate
CID 159075176
Cobalt;bis(2-(phenyliminomethyl)phenol);bis(pyridine-2-carboxylic acid);bis(quinolin-8-ol)
CID 161185608
4-[10,20-Bis(4-carboxyphenyl)-15-(8-hydroxyquinolin-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136748945

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethylpyrazole-3-carboxylic acid;2-(methyliminomethyl)phenol;2-pyrazol-1-ylphenol;(2S)-pyrrolidine-2-carboxylic acid;quinoline-2-carboxylic acid;quinolin-8-ol?
The IUPAC name of 1,5-dimethylpyrazole-3-carboxylic acid;2-(methyliminomethyl)phenol;2-pyrazol-1-ylphenol;(2S)-pyrrolidine-2-carboxylic acid;quinoline-2-carboxylic acid;quinolin-8-ol (CID 163678496) is 1,5-dimethylpyrazole-3-carboxylic acid;2-(methyliminomethyl)phenol;2-pyrazol-1-ylphenol;(2S)-pyrrolidine-2-carboxylic acid;quinoline-2-carboxylic acid;quinolin-8-ol.
What is the SMILES notation for 1,5-dimethylpyrazole-3-carboxylic acid;2-(methyliminomethyl)phenol;2-pyrazol-1-ylphenol;(2S)-pyrrolidine-2-carboxylic acid;quinoline-2-carboxylic acid;quinolin-8-ol?
The canonical SMILES for 1,5-dimethylpyrazole-3-carboxylic acid;2-(methyliminomethyl)phenol;2-pyrazol-1-ylphenol;(2S)-pyrrolidine-2-carboxylic acid;quinoline-2-carboxylic acid;quinolin-8-ol is C/N=C/c1ccccc1O.Cc1cc(C(=O)O)nn1C.O=C(O)[C@@H]1CCCN1.O=C(O)c1ccc2ccccc2n1.Oc1cccc2cccnc12.Oc1ccccc1-n1cccn1.
What is the InChIKey of 1,5-dimethylpyrazole-3-carboxylic acid;2-(methyliminomethyl)phenol;2-pyrazol-1-ylphenol;(2S)-pyrrolidine-2-carboxylic acid;quinoline-2-carboxylic acid;quinolin-8-ol?
The InChIKey is JIUHXJWRJJIGRX-DBAFRCQYSA-N. The full InChI is InChI=1S/C10H7NO2.C9H8N2O.C9H7NO.C8H9NO.C6H8N2O2.C5H9NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;12-9-5-2-1-4-8(9)11-7-3-6-10-11;11-8-5-1-3-7-4-2-6-10-9(7)8;1-9-6-7-4-2-3-5-8(7)10;1-4-3-5(6(9)10)7-8(4)2;7-5(8)4-2-1-3-6-4/h1-6H,(H,12,13);1-7,12H;1-6,11H;2-6,10H,1H3;3H,1-2H3,(H,9,10);4,6H,1-3H2,(H,7,8)/b;;;9-6+;;/t;;;;;4-/m.....0/s1.
What are the key properties of 1,5-dimethylpyrazole-3-carboxylic acid;2-(methyliminomethyl)phenol;2-pyrazol-1-ylphenol;(2S)-pyrrolidine-2-carboxylic acid;quinoline-2-carboxylic acid;quinolin-8-ol?
1,5-dimethylpyrazole-3-carboxylic acid;2-(methyliminomethyl)phenol;2-pyrazol-1-ylphenol;(2S)-pyrrolidine-2-carboxylic acid;quinoline-2-carboxylic acid;quinolin-8-ol has a molecular weight of 868.95 g/mol, XLogP of 7.14, 5 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethylpyrazole-3-carboxylic acid;2-(methyliminomethyl)phenol;2-pyrazol-1-ylphenol;(2S)-pyrrolidine-2-carboxylic acid;quinoline-2-carboxylic acid;quinolin-8-ol is sourced from PubChem (CID 163678496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).