dipotassium;4-(chloromethyl)-1-methyl-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine;deuterio(fluoro)methane;2,6-dihydroxybenzaldehyde;hydride;2-hydroxy-6-[[1-methyl-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridin-4-yl]methoxy]benzaldehyde;oxido formate

C42H56ClFK2N6O9 — CID 161341060

IUPACdipotassium;4-(chloromethyl)-1-methyl-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine;deuterio(fluoro)methane;2,6-dihydroxybenzaldehyde;hydride;2-hydroxy-6-[[1-methyl-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridin-4-yl]methoxy]benzaldehyde;oxido formate
SMILESCC(C)n1nccc1C1=C(CCl)CCN(C)C1.CC(C)n1nccc1C1=C(COc2cccc(O)c2C=O)CCN(C)C1.O=CO[O-].O=Cc1c(O)cccc1O.[2H]CF.[H-].[K+].[K+]
InChIInChI=1S/C20H25N3O3.C13H20ClN3.C7H6O3.CH3F.CH2O3.2K.H/c1-14(2)23-18(7-9-21-23)16-11-22(3)10-8-15(16)13-26-20-6-4-5-19(25)17(20)12-24;1-10(2)17-13(4-6-15-17)12-9-16(3)7-5-11(12)8-14;8-4-5-6(9)2-1-3-7(5)10;1-2;2-1-4-3;;;/h4-7,9,12,14,25H,8,10-11,13H2,1-3H3;4,6,10H,5,7-9H2,1-3H3;1-4,9-10H;1H3;1,3H;;;/q;;;;;2*+1;-1/p-1/i;;;1D;;;;
InChIKeyWOGDLDSGHCYDKU-SPWDEMCOSA-M
MW922.60 g/mol
LogP-0.01
Rot. Bonds11

About dipotassium;4-(chloromethyl)-1-methyl-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine;deuterio(fluoro)methane;2,6-dihydroxybenzaldehyde;hydride;2-hydroxy-6-[[1-methyl-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridin-4-yl]methoxy]benzaldehyde;oxido formate

dipotassium;4-(chloromethyl)-1-methyl-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine;deuterio(fluoro)methane;2,6-dihydroxybenzaldehyde;hydride;2-hydroxy-6-[[1-methyl-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridin-4-yl]methoxy]benzaldehyde;oxido formate (PubChem CID 161341060) has the molecular formula C42H56ClFK2N6O9 and a molecular weight of 922.60 g/mol. Its IUPAC name is dipotassium;4-(chloromethyl)-1-methyl-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine;deuterio(fluoro)methane;2,6-dihydroxybenzaldehyde;hydride;2-hydroxy-6-[[1-methyl-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridin-4-yl]methoxy]benzaldehyde;oxido formate.

Molecular Properties

Compound Namedipotassium;4-(chloromethyl)-1-methyl-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine;deuterio(fluoro)methane;2,6-dihydroxybenzaldehyde;hydride;2-hydroxy-6-[[1-methyl-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridin-4-yl]methoxy]benzaldehyde;oxido formate
PubChem CID161341060
Molecular FormulaC42H56ClFK2N6O9
Molecular Weight922.60 g/mol
Exact Mass921.31
IUPAC Namedipotassium;4-(chloromethyl)-1-methyl-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine;deuterio(fluoro)methane;2,6-dihydroxybenzaldehyde;hydride;2-hydroxy-6-[[1-methyl-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridin-4-yl]methoxy]benzaldehyde;oxido formate
SMILESCC(C)n1nccc1C1=C(CCl)CCN(C)C1.CC(C)n1nccc1C1=C(COc2cccc(O)c2C=O)CCN(C)C1.O=CO[O-].O=Cc1c(O)cccc1O.[2H]CF.[H-].[K+].[K+]
InChIInChI=1S/C20H25N3O3.C13H20ClN3.C7H6O3.CH3F.CH2O3.2K.H/c1-14(2)23-18(7-9-21-23)16-11-22(3)10-8-15(16)13-26-20-6-4-5-19(25)17(20)12-24;1-10(2)17-13(4-6-15-17)12-9-16(3)7-5-11(12)8-14;8-4-5-6(9)2-1-3-7(5)10;1-2;2-1-4-3;;;/h4-7,9,12,14,25H,8,10-11,13H2,1-3H3;4,6,10H,5,7-9H2,1-3H3;1-4,9-10H;1H3;1,3H;;;/q;;;;;2*+1;-1/p-1/i;;;1D;;;;
InChIKeyWOGDLDSGHCYDKU-SPWDEMCOSA-M
XLogP-0.01
TPSA195.54 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.60
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dipotassium;4-(chloromethyl)-1-methyl-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine;deuterio(fluoro)methane;2,6-dihydroxybenzaldehyde;hydride;2-hydroxy-6-[[1-methyl-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridin-4-yl]methoxy]benzaldehyde;oxido formate with MolForge

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Related Compounds

2-hydroxy-6-[[2-methyl-5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]benzaldehyde
CID 90456903
2-ethenyl-3-[[2-(2-propan-2-ylpyrazol-3-yl)cyclohexen-1-yl]methoxy]phenol
CID 90444133
2-[[2-acetyl-5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]-6-hydroxybenzaldehyde
CID 90456754
3-(chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine;2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde;hydrochloride
CID 162079929
2-fluoro-6-[[5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]benzaldehyde
CID 90448278
ethane;2-hydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde
CID 145401287
2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]benzaldehyde
CID 90434196
ethane;2-hydroxy-6-[[1-(2-propan-2-ylpyrazol-3-yl)piperidin-2-yl]methoxy]benzaldehyde
CID 145045372
5-[[2-(2-propan-2-ylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-3H-isoindole-4-carbaldehyde
CID 118372104
tert-butyl 4-[(4-formyl-6-methoxy-3-pyridinyl)oxymethyl]-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 145045384
2-[[5-(2-cyclopropylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]-6-hydroxybenzaldehyde
CID 90448315
2-formyl-3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzoic acid
CID 118869852

Frequently Asked Questions

What is the IUPAC name of dipotassium;4-(chloromethyl)-1-methyl-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine;deuterio(fluoro)methane;2,6-dihydroxybenzaldehyde;hydride;2-hydroxy-6-[[1-methyl-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridin-4-yl]methoxy]benzaldehyde;oxido formate?
The IUPAC name of dipotassium;4-(chloromethyl)-1-methyl-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine;deuterio(fluoro)methane;2,6-dihydroxybenzaldehyde;hydride;2-hydroxy-6-[[1-methyl-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridin-4-yl]methoxy]benzaldehyde;oxido formate (CID 161341060) is dipotassium;4-(chloromethyl)-1-methyl-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine;deuterio(fluoro)methane;2,6-dihydroxybenzaldehyde;hydride;2-hydroxy-6-[[1-methyl-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridin-4-yl]methoxy]benzaldehyde;oxido formate.
What is the SMILES notation for dipotassium;4-(chloromethyl)-1-methyl-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine;deuterio(fluoro)methane;2,6-dihydroxybenzaldehyde;hydride;2-hydroxy-6-[[1-methyl-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridin-4-yl]methoxy]benzaldehyde;oxido formate?
The canonical SMILES for dipotassium;4-(chloromethyl)-1-methyl-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine;deuterio(fluoro)methane;2,6-dihydroxybenzaldehyde;hydride;2-hydroxy-6-[[1-methyl-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridin-4-yl]methoxy]benzaldehyde;oxido formate is CC(C)n1nccc1C1=C(CCl)CCN(C)C1.CC(C)n1nccc1C1=C(COc2cccc(O)c2C=O)CCN(C)C1.O=CO[O-].O=Cc1c(O)cccc1O.[2H]CF.[H-].[K+].[K+].
What is the InChIKey of dipotassium;4-(chloromethyl)-1-methyl-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine;deuterio(fluoro)methane;2,6-dihydroxybenzaldehyde;hydride;2-hydroxy-6-[[1-methyl-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridin-4-yl]methoxy]benzaldehyde;oxido formate?
The InChIKey is WOGDLDSGHCYDKU-SPWDEMCOSA-M. The full InChI is InChI=1S/C20H25N3O3.C13H20ClN3.C7H6O3.CH3F.CH2O3.2K.H/c1-14(2)23-18(7-9-21-23)16-11-22(3)10-8-15(16)13-26-20-6-4-5-19(25)17(20)12-24;1-10(2)17-13(4-6-15-17)12-9-16(3)7-5-11(12)8-14;8-4-5-6(9)2-1-3-7(5)10;1-2;2-1-4-3;;;/h4-7,9,12,14,25H,8,10-11,13H2,1-3H3;4,6,10H,5,7-9H2,1-3H3;1-4,9-10H;1H3;1,3H;;;/q;;;;;2*+1;-1/p-1/i;;;1D;;;;.
What are the key properties of dipotassium;4-(chloromethyl)-1-methyl-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine;deuterio(fluoro)methane;2,6-dihydroxybenzaldehyde;hydride;2-hydroxy-6-[[1-methyl-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridin-4-yl]methoxy]benzaldehyde;oxido formate?
dipotassium;4-(chloromethyl)-1-methyl-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine;deuterio(fluoro)methane;2,6-dihydroxybenzaldehyde;hydride;2-hydroxy-6-[[1-methyl-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridin-4-yl]methoxy]benzaldehyde;oxido formate has a molecular weight of 922.60 g/mol, XLogP of -0.01, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;4-(chloromethyl)-1-methyl-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine;deuterio(fluoro)methane;2,6-dihydroxybenzaldehyde;hydride;2-hydroxy-6-[[1-methyl-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridin-4-yl]methoxy]benzaldehyde;oxido formate is sourced from PubChem (CID 161341060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).