tert-butyl 2-chloro-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;tert-butyl 2-(fluoromethyl)-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;tert-butyl 2-(hydroxymethyl)-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;4-O-tert-butyl 2-O-methyl 6-(1-methylpyrazol-4-yl)pyridine-2,4-dicarboxylate

C60H72ClFN12O11 — CID 160916815

IUPACtert-butyl 2-chloro-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;tert-butyl 2-(fluoromethyl)-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;tert-butyl 2-(hydroxymethyl)-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;4-O-tert-butyl 2-O-methyl 6-(1-methylpyrazol-4-yl)pyridine-2,4-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC(C)(C)C)cc(-c2cnn(C)c2)n1.Cn1cc(-c2cc(C(=O)OC(C)(C)C)cc(CF)n2)cn1.Cn1cc(-c2cc(C(=O)OC(C)(C)C)cc(CO)n2)cn1.Cn1cc(-c2cc(C(=O)OC(C)(C)C)cc(Cl)n2)cn1
InChIInChI=1S/C16H19N3O4.C15H18FN3O2.C15H19N3O3.C14H16ClN3O2/c1-16(2,3)23-14(20)10-6-12(11-8-17-19(4)9-11)18-13(7-10)15(21)22-5;1-15(2,3)21-14(20)10-5-12(7-16)18-13(6-10)11-8-17-19(4)9-11;1-15(2,3)21-14(20)10-5-12(9-19)17-13(6-10)11-7-16-18(4)8-11;1-14(2,3)20-13(19)9-5-11(17-12(15)6-9)10-7-16-18(4)8-10/h6-9H,1-5H3;5-6,8-9H,7H2,1-4H3;5-8,19H,9H2,1-4H3;5-8H,1-4H3
InChIKeySRMVATYNYXPODO-UHFFFAOYSA-N
MW1191.76 g/mol
LogP10.15
Rot. Bonds11

About tert-butyl 2-chloro-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;tert-butyl 2-(fluoromethyl)-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;tert-butyl 2-(hydroxymethyl)-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;4-O-tert-butyl 2-O-methyl 6-(1-methylpyrazol-4-yl)pyridine-2,4-dicarboxylate

tert-butyl 2-chloro-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;tert-butyl 2-(fluoromethyl)-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;tert-butyl 2-(hydroxymethyl)-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;4-O-tert-butyl 2-O-methyl 6-(1-methylpyrazol-4-yl)pyridine-2,4-dicarboxylate (PubChem CID 160916815) has the molecular formula C60H72ClFN12O11 and a molecular weight of 1191.76 g/mol. Its IUPAC name is tert-butyl 2-chloro-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;tert-butyl 2-(fluoromethyl)-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;tert-butyl 2-(hydroxymethyl)-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;4-O-tert-butyl 2-O-methyl 6-(1-methylpyrazol-4-yl)pyridine-2,4-dicarboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;tert-butyl 2-(fluoromethyl)-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;tert-butyl 2-(hydroxymethyl)-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;4-O-tert-butyl 2-O-methyl 6-(1-methylpyrazol-4-yl)pyridine-2,4-dicarboxylate
PubChem CID160916815
Molecular FormulaC60H72ClFN12O11
Molecular Weight1191.76 g/mol
Exact Mass1190.51
IUPAC Nametert-butyl 2-chloro-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;tert-butyl 2-(fluoromethyl)-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;tert-butyl 2-(hydroxymethyl)-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;4-O-tert-butyl 2-O-methyl 6-(1-methylpyrazol-4-yl)pyridine-2,4-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC(C)(C)C)cc(-c2cnn(C)c2)n1.Cn1cc(-c2cc(C(=O)OC(C)(C)C)cc(CF)n2)cn1.Cn1cc(-c2cc(C(=O)OC(C)(C)C)cc(CO)n2)cn1.Cn1cc(-c2cc(C(=O)OC(C)(C)C)cc(Cl)n2)cn1
InChIInChI=1S/C16H19N3O4.C15H18FN3O2.C15H19N3O3.C14H16ClN3O2/c1-16(2,3)23-14(20)10-6-12(11-8-17-19(4)9-11)18-13(7-10)15(21)22-5;1-15(2,3)21-14(20)10-5-12(7-16)18-13(6-10)11-8-17-19(4)9-11;1-15(2,3)21-14(20)10-5-12(9-19)17-13(6-10)11-7-16-18(4)8-11;1-14(2,3)20-13(19)9-5-11(17-12(15)6-9)10-7-16-18(4)8-10/h6-9H,1-5H3;5-6,8-9H,7H2,1-4H3;5-8,19H,9H2,1-4H3;5-8H,1-4H3
InChIKeySRMVATYNYXPODO-UHFFFAOYSA-N
XLogP10.15
TPSA274.57 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds11
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001191.76
LogP ≤ 510.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 2-chloro-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;tert-butyl 2-(fluoromethyl)-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;tert-butyl 2-(hydroxymethyl)-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;4-O-tert-butyl 2-O-methyl 6-(1-methylpyrazol-4-yl)pyridine-2,4-dicarboxylate with MolForge

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Related Compounds

Methyl 6-[(6-chloro-5-methyl-2-phenylpyrazolo[1,5-a]pyridin-3-yl)-hydroxymethyl]pyridine-2-carboxylate;methyl 6-[[2-(2-fluorophenyl)-6-methylpyrazolo[1,5-a]pyridin-3-yl]-hydroxymethyl]pyridine-2-carboxylate;methyl 6-[[2-(3-fluorophenyl)-6-methylpyrazolo[1,5-a]pyridin-3-yl]-hydroxymethyl]pyridine-2-carboxylate
CID 157737619
(3R)-3-[2-[3-[6-chloro-4-(5-methylpyrazol-1-yl)-2-pyridinyl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(5-methylpyrazol-1-yl)pyridine-2-carboxylate
CID 159255835
Methyl 6-[(6-chloro-5-methyl-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylate;methyl 6-[[6-chloro-2-(2-methylpropyl)pyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylate;methyl 6-[[2-(2-fluorophenyl)-6-methylpyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylate;methyl 6-[[2-(3-fluorophenyl)-6-methylpyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylate
CID 159676253
Sodium;5-(4-chloro-1-methylpyrazol-5-yl)-4-methylpyridine-2-carboxylic acid;methane;methanol;methyl 5-bromo-4-methylpyridine-2-carboxylate;methyl 5-(4-chloro-1-methylpyrazol-5-yl)-4-methylpyridine-2-carboxylate;methyl 4-methyl-5-(2-methylpyrazol-3-yl)pyridine-2-carboxylate;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;oxolane;hydroxide
CID 159686982
4-Chloro-3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;4-fluoro-3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;3-[1-(2-hydroxyethyl)-3-(2-methyl-4-pyridinyl)pyrazol-4-yl]-2-methylbenzoic acid;3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]-4-methylbenzoic acid
CID 159736900
tert-butyl 3-chloro-1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylate;tert-butyl 5H-cyclopenta[c]pyridine-3-carboxylate;tert-butyl 1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylate;3-chloro-1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylic acid;hydrochloride
CID 159987035
Methyl 6-[(2-tert-butyl-6-chloropyrazolo[1,5-a]pyridin-3-yl)-hydroxymethyl]pyridine-2-carboxylate;methyl 6-[(6-chloro-2-cyclohexylpyrazolo[1,5-a]pyridin-3-yl)-hydroxymethyl]pyridine-2-carboxylate;methyl 6-[(6-chloro-2-cyclopentylpyrazolo[1,5-a]pyridin-3-yl)-hydroxymethyl]pyridine-2-carboxylate;methyl 6-[(6-chloro-2-cyclopropylpyrazolo[1,5-a]pyridin-3-yl)-hydroxymethyl]pyridine-2-carboxylate;methyl 6-[[6-chloro-2-(2-methylpropyl)pyrazolo[1,5-a]pyridin-3-yl]-hydroxymethyl]pyridine-2-carboxylate
CID 160522488
(3R)-3-[2-[3-(6-chloro-4-pyrazol-1-yl-2-pyridinyl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;ethyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-pyrazol-1-ylpyridine-2-carboxylate
CID 161976717
(3R)-3-[2-[3-(6-chloro-4-pyrazol-1-yl-2-pyridinyl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-pyrazol-1-ylpyridine-2-carboxylate
CID 161982409
tert-butyl 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2-pyridin-4-ylacetyl)-2-pyridinyl]pyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyrazole-5-carboxylic acid
CID 167629475
tert-butyl 6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyrazole-5-carboxylic acid
CID 167650166

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;tert-butyl 2-(fluoromethyl)-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;tert-butyl 2-(hydroxymethyl)-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;4-O-tert-butyl 2-O-methyl 6-(1-methylpyrazol-4-yl)pyridine-2,4-dicarboxylate?
The IUPAC name of tert-butyl 2-chloro-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;tert-butyl 2-(fluoromethyl)-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;tert-butyl 2-(hydroxymethyl)-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;4-O-tert-butyl 2-O-methyl 6-(1-methylpyrazol-4-yl)pyridine-2,4-dicarboxylate (CID 160916815) is tert-butyl 2-chloro-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;tert-butyl 2-(fluoromethyl)-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;tert-butyl 2-(hydroxymethyl)-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;4-O-tert-butyl 2-O-methyl 6-(1-methylpyrazol-4-yl)pyridine-2,4-dicarboxylate.
What is the SMILES notation for tert-butyl 2-chloro-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;tert-butyl 2-(fluoromethyl)-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;tert-butyl 2-(hydroxymethyl)-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;4-O-tert-butyl 2-O-methyl 6-(1-methylpyrazol-4-yl)pyridine-2,4-dicarboxylate?
The canonical SMILES for tert-butyl 2-chloro-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;tert-butyl 2-(fluoromethyl)-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;tert-butyl 2-(hydroxymethyl)-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;4-O-tert-butyl 2-O-methyl 6-(1-methylpyrazol-4-yl)pyridine-2,4-dicarboxylate is COC(=O)c1cc(C(=O)OC(C)(C)C)cc(-c2cnn(C)c2)n1.Cn1cc(-c2cc(C(=O)OC(C)(C)C)cc(CF)n2)cn1.Cn1cc(-c2cc(C(=O)OC(C)(C)C)cc(CO)n2)cn1.Cn1cc(-c2cc(C(=O)OC(C)(C)C)cc(Cl)n2)cn1.
What is the InChIKey of tert-butyl 2-chloro-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;tert-butyl 2-(fluoromethyl)-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;tert-butyl 2-(hydroxymethyl)-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;4-O-tert-butyl 2-O-methyl 6-(1-methylpyrazol-4-yl)pyridine-2,4-dicarboxylate?
The InChIKey is SRMVATYNYXPODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4.C15H18FN3O2.C15H19N3O3.C14H16ClN3O2/c1-16(2,3)23-14(20)10-6-12(11-8-17-19(4)9-11)18-13(7-10)15(21)22-5;1-15(2,3)21-14(20)10-5-12(7-16)18-13(6-10)11-8-17-19(4)9-11;1-15(2,3)21-14(20)10-5-12(9-19)17-13(6-10)11-7-16-18(4)8-11;1-14(2,3)20-13(19)9-5-11(17-12(15)6-9)10-7-16-18(4)8-10/h6-9H,1-5H3;5-6,8-9H,7H2,1-4H3;5-8,19H,9H2,1-4H3;5-8H,1-4H3.
What are the key properties of tert-butyl 2-chloro-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;tert-butyl 2-(fluoromethyl)-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;tert-butyl 2-(hydroxymethyl)-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;4-O-tert-butyl 2-O-methyl 6-(1-methylpyrazol-4-yl)pyridine-2,4-dicarboxylate?
tert-butyl 2-chloro-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;tert-butyl 2-(fluoromethyl)-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;tert-butyl 2-(hydroxymethyl)-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;4-O-tert-butyl 2-O-methyl 6-(1-methylpyrazol-4-yl)pyridine-2,4-dicarboxylate has a molecular weight of 1191.76 g/mol, XLogP of 10.15, 11 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;tert-butyl 2-(fluoromethyl)-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;tert-butyl 2-(hydroxymethyl)-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;4-O-tert-butyl 2-O-methyl 6-(1-methylpyrazol-4-yl)pyridine-2,4-dicarboxylate is sourced from PubChem (CID 160916815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).