methyl 3-iodopyridine-4-carboxylate;methyl 3-[[1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylate;1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-amine;3-[[1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid

C67H76IN13O6 — CID 159493218

IUPACmethyl 3-iodopyridine-4-carboxylate;methyl 3-[[1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylate;1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-amine;3-[[1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid
SMILESCN1CCC(n2cc(Cc3cnccc3C(=O)O)c(-c3ccccc3)n2)CC1.CN1CCC(n2cc(N)c(-c3ccccc3)n2)CC1.COC(=O)c1ccncc1Cc1cn(C2CCN(C)CC2)nc1-c1ccccc1.COC(=O)c1ccncc1I
InChIInChI=1S/C23H26N4O2.C22H24N4O2.C15H20N4.C7H6INO2/c1-26-12-9-20(10-13-26)27-16-19(22(25-27)17-6-4-3-5-7-17)14-18-15-24-11-8-21(18)23(28)29-2;1-25-11-8-19(9-12-25)26-15-18(21(24-26)16-5-3-2-4-6-16)13-17-14-23-10-7-20(17)22(27)28;1-18-9-7-13(8-10-18)19-11-14(16)15(17-19)12-5-3-2-4-6-12;1-11-7(10)5-2-3-9-4-6(5)8/h3-8,11,15-16,20H,9-10,12-14H2,1-2H3;2-7,10,14-15,19H,8-9,11-13H2,1H3,(H,27,28);2-6,11,13H,7-10,16H2,1H3;2-4H,1H3
InChIKeyLYLMISJITCQYDY-UHFFFAOYSA-N
MW1286.33 g/mol
LogP10.96
Rot. Bonds13

About methyl 3-iodopyridine-4-carboxylate;methyl 3-[[1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylate;1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-amine;3-[[1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid

methyl 3-iodopyridine-4-carboxylate;methyl 3-[[1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylate;1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-amine;3-[[1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid (PubChem CID 159493218) has the molecular formula C67H76IN13O6 and a molecular weight of 1286.33 g/mol. Its IUPAC name is methyl 3-iodopyridine-4-carboxylate;methyl 3-[[1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylate;1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-amine;3-[[1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Namemethyl 3-iodopyridine-4-carboxylate;methyl 3-[[1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylate;1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-amine;3-[[1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid
PubChem CID159493218
Molecular FormulaC67H76IN13O6
Molecular Weight1286.33 g/mol
Exact Mass1285.51
IUPAC Namemethyl 3-iodopyridine-4-carboxylate;methyl 3-[[1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylate;1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-amine;3-[[1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid
SMILESCN1CCC(n2cc(Cc3cnccc3C(=O)O)c(-c3ccccc3)n2)CC1.CN1CCC(n2cc(N)c(-c3ccccc3)n2)CC1.COC(=O)c1ccncc1Cc1cn(C2CCN(C)CC2)nc1-c1ccccc1.COC(=O)c1ccncc1I
InChIInChI=1S/C23H26N4O2.C22H24N4O2.C15H20N4.C7H6INO2/c1-26-12-9-20(10-13-26)27-16-19(22(25-27)17-6-4-3-5-7-17)14-18-15-24-11-8-21(18)23(28)29-2;1-25-11-8-19(9-12-25)26-15-18(21(24-26)16-5-3-2-4-6-16)13-17-14-23-10-7-20(17)22(27)28;1-18-9-7-13(8-10-18)19-11-14(16)15(17-19)12-5-3-2-4-6-12;1-11-7(10)5-2-3-9-4-6(5)8/h3-8,11,15-16,20H,9-10,12-14H2,1-2H3;2-7,10,14-15,19H,8-9,11-13H2,1H3,(H,27,28);2-6,11,13H,7-10,16H2,1H3;2-4H,1H3
InChIKeyLYLMISJITCQYDY-UHFFFAOYSA-N
XLogP10.96
TPSA217.77 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001286.33
LogP ≤ 510.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze methyl 3-iodopyridine-4-carboxylate;methyl 3-[[1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylate;1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-amine;3-[[1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid with MolForge

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Related Compounds

5-[4-(1,5-Dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridin-3-amine;2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoic acid
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(4R)-5-(3,5-difluorophenyl)-4-[3-[3-[4-(dimethylamino)butanoyl]phenyl]-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]benzoic acid;N',N'-dimethylethane-1,2-diamine;methyl 3-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]benzoate
CID 162216036
2-[[1-[2-Methyl-4-[2-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]pyridine-4-carbonyl]oxybutyl]-6-(pyrazol-1-ylmethyl)pyridin-1-ium-3-yl]methyl]pyridine-4-carboxylic acid
CID 123278917
Methyl 2-[5-[bis(3-methylbutyl)carbamoyl]-3-[3-[2-[2-[2-[5-[bis(3-methylbutyl)carbamoyl]-3-(3-piperidin-1-ylpropyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-oxoethyl]piperidin-1-yl]propyl]pyrazolo[1,5-a]pyridin-2-yl]benzoate
CID 123502469
Methyl 3-[[5-[3-[[4-(4-amino-5-phenylpyrazol-1-yl)piperidin-1-yl]methyl]phenyl]-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyridine-4-carboxylate
CID 132004023
Methyl 4-[1-(2-pyridin-2-yl-4-pyridinyl)triazol-4-yl]benzoate;bis(2-pyridin-2-ylpyridine);ruthenium
CID 140599363
2-(2-acetylphenyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)pyrazolo[1,5-a]pyridine-5-carboxamide;ethane;methyl 2-[5-[bis(3-methylbutyl)carbamoyl]-3-(3-piperidin-1-ylpropyl)pyrazolo[1,5-a]pyridin-2-yl]benzoate
CID 144418028
3-[[5-Ethyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[5-ethyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]pyridine-4-carboxylate
CID 157622241
3-[[1-(1-Benzoylpiperidin-4-yl)-3-methylpyrazol-4-yl]amino]pyridine-4-carboxylic acid;methyl 3-[[1-(1-benzoylpiperidin-4-yl)-3-methylpyrazol-4-yl]amino]pyridine-4-carboxylate;methyl 3-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]pyridine-4-carboxylate;methyl 3-[(5-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]pyridine-4-carboxylate
CID 157777947
Cyclopropanecarbaldehyde;3-[[1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[[1-[1-(cyclopropylmethyl)piperidin-4-yl]-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)methyl]pyridine-4-carboxylate;methyl 3-[(5-methyl-1-piperidin-4-ylpyrazol-4-yl)methyl]pyridine-4-carboxylate
CID 157800620
tert-butyl 4-[4-[(1R)-1-aminoethyl]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[(1R)-1-(pyrazolo[1,5-a]pyridine-2-carbonylamino)ethyl]phenyl]piperazine-1-carboxylate;N-[(1R)-1-(4-piperazin-1-ylphenyl)ethyl]pyrazolo[1,5-a]pyridine-2-carboxamide;pyrazolo[1,5-a]pyridine-2-carboxylic acid;hydrochloride
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3-[[1-[1-(2-Aminoethyl)piperidin-3-yl]-4-methylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-[1-(2-aminoethyl)piperidin-3-yl]-4-methylpyrazol-5-yl]methyl]pyridine-4-carboxylate
CID 158004039

Frequently Asked Questions

What is the IUPAC name of methyl 3-iodopyridine-4-carboxylate;methyl 3-[[1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylate;1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-amine;3-[[1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid?
The IUPAC name of methyl 3-iodopyridine-4-carboxylate;methyl 3-[[1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylate;1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-amine;3-[[1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid (CID 159493218) is methyl 3-iodopyridine-4-carboxylate;methyl 3-[[1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylate;1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-amine;3-[[1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for methyl 3-iodopyridine-4-carboxylate;methyl 3-[[1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylate;1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-amine;3-[[1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for methyl 3-iodopyridine-4-carboxylate;methyl 3-[[1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylate;1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-amine;3-[[1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid is CN1CCC(n2cc(Cc3cnccc3C(=O)O)c(-c3ccccc3)n2)CC1.CN1CCC(n2cc(N)c(-c3ccccc3)n2)CC1.COC(=O)c1ccncc1Cc1cn(C2CCN(C)CC2)nc1-c1ccccc1.COC(=O)c1ccncc1I.
What is the InChIKey of methyl 3-iodopyridine-4-carboxylate;methyl 3-[[1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylate;1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-amine;3-[[1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid?
The InChIKey is LYLMISJITCQYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2.C22H24N4O2.C15H20N4.C7H6INO2/c1-26-12-9-20(10-13-26)27-16-19(22(25-27)17-6-4-3-5-7-17)14-18-15-24-11-8-21(18)23(28)29-2;1-25-11-8-19(9-12-25)26-15-18(21(24-26)16-5-3-2-4-6-16)13-17-14-23-10-7-20(17)22(27)28;1-18-9-7-13(8-10-18)19-11-14(16)15(17-19)12-5-3-2-4-6-12;1-11-7(10)5-2-3-9-4-6(5)8/h3-8,11,15-16,20H,9-10,12-14H2,1-2H3;2-7,10,14-15,19H,8-9,11-13H2,1H3,(H,27,28);2-6,11,13H,7-10,16H2,1H3;2-4H,1H3.
What are the key properties of methyl 3-iodopyridine-4-carboxylate;methyl 3-[[1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylate;1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-amine;3-[[1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid?
methyl 3-iodopyridine-4-carboxylate;methyl 3-[[1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylate;1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-amine;3-[[1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid has a molecular weight of 1286.33 g/mol, XLogP of 10.96, 13 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-iodopyridine-4-carboxylate;methyl 3-[[1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylate;1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-amine;3-[[1-(1-methylpiperidin-4-yl)-3-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 159493218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).