tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-(1-methylpyrazol-4-yl)pyridine-2-carboxylate;5-(1-methylpyrazol-4-yl)pyridine-2-carboxylic acid

C34H38BrN7O6 — CID 161289238

IUPACtert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-(1-methylpyrazol-4-yl)pyridine-2-carboxylate;5-(1-methylpyrazol-4-yl)pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)c1ccc(Br)cn1.Cn1cc(-c2ccc(C(=O)O)nc2)cn1.Cn1cc(-c2ccc(C(=O)OC(C)(C)C)nc2)cn1
InChIInChI=1S/C14H17N3O2.C10H12BrNO2.C10H9N3O2/c1-14(2,3)19-13(18)12-6-5-10(7-15-12)11-8-16-17(4)9-11;1-10(2,3)14-9(13)8-5-4-7(11)6-12-8;1-13-6-8(5-12-13)7-2-3-9(10(14)15)11-4-7/h5-9H,1-4H3;4-6H,1-3H3;2-6H,1H3,(H,14,15)
InChIKeyVGCXWAOXMPAADW-UHFFFAOYSA-N
MW720.63 g/mol
LogP6.42
Rot. Bonds5

About tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-(1-methylpyrazol-4-yl)pyridine-2-carboxylate;5-(1-methylpyrazol-4-yl)pyridine-2-carboxylic acid

tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-(1-methylpyrazol-4-yl)pyridine-2-carboxylate;5-(1-methylpyrazol-4-yl)pyridine-2-carboxylic acid (PubChem CID 161289238) has the molecular formula C34H38BrN7O6 and a molecular weight of 720.63 g/mol. Its IUPAC name is tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-(1-methylpyrazol-4-yl)pyridine-2-carboxylate;5-(1-methylpyrazol-4-yl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-(1-methylpyrazol-4-yl)pyridine-2-carboxylate;5-(1-methylpyrazol-4-yl)pyridine-2-carboxylic acid
PubChem CID161289238
Molecular FormulaC34H38BrN7O6
Molecular Weight720.63 g/mol
Exact Mass719.21
IUPAC Nametert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-(1-methylpyrazol-4-yl)pyridine-2-carboxylate;5-(1-methylpyrazol-4-yl)pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)c1ccc(Br)cn1.Cn1cc(-c2ccc(C(=O)O)nc2)cn1.Cn1cc(-c2ccc(C(=O)OC(C)(C)C)nc2)cn1
InChIInChI=1S/C14H17N3O2.C10H12BrNO2.C10H9N3O2/c1-14(2,3)19-13(18)12-6-5-10(7-15-12)11-8-16-17(4)9-11;1-10(2,3)14-9(13)8-5-4-7(11)6-12-8;1-13-6-8(5-12-13)7-2-3-9(10(14)15)11-4-7/h5-9H,1-4H3;4-6H,1-3H3;2-6H,1H3,(H,14,15)
InChIKeyVGCXWAOXMPAADW-UHFFFAOYSA-N
XLogP6.42
TPSA164.21 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.63
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

6-[(6-Bromo-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 60151285
Tert-butyl 4-[1-[1-(5-bromo-2-pyridinyl)-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]-2-fluorobenzoate
CID 167421767
Tert-butyl 4-[1-[1-(5-bromo-2-pyridinyl)-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]benzoate
CID 167421815
Tert-butyl 4-[1-[1-(5-bromo-2-pyridinyl)-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]-3-fluorobenzoate
CID 167422996
Methyl 1-(2-hydroxy-1-pyridin-2-yl-2,2-dipyridin-3-ylethyl)pyrazole-3-carboxylate
CID 66961824
Methyl 6-[(6-bromo-2-phenylpyrazolo[1,5-a]pyridin-3-yl)carbonyl]pyridine-2-carboxylate
CID 86704710
Methyl 6-[(6-bromo-2-phenylpyrazolo[1,5-a]pyridin-3-yl)(hydroxy)methyl]pyridine-2-carboxylate
CID 86704733
Methyl 6-[(6-bromo-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylate
CID 86704845
Methyl 6-[[6-(2-bromoethyl)-2-phenylpyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylate
CID 86704901
1-[2-(1-Methyl-4-pyridin-3-ylpyrazole-3-carbonyl)oxyethyl]-4-pyridin-3-ylpyrazole-3-carboxylic acid
CID 138624087
2-(3-Bromophenyl)-4-hydroxy-6-methylpyrazolo[1,5-a]pyridine-5-carboxylic acid;tert-butyl 3-(3-bromophenyl)-1-(2-oxopropyl)pyrazole-5-carboxylate
CID 141418769
Methyl 6-bromo-5-[1-(cyclopentylmethyl)pyrazol-4-yl]pyridine-2-carboxylate
CID 146431105

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-(1-methylpyrazol-4-yl)pyridine-2-carboxylate;5-(1-methylpyrazol-4-yl)pyridine-2-carboxylic acid?
The IUPAC name of tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-(1-methylpyrazol-4-yl)pyridine-2-carboxylate;5-(1-methylpyrazol-4-yl)pyridine-2-carboxylic acid (CID 161289238) is tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-(1-methylpyrazol-4-yl)pyridine-2-carboxylate;5-(1-methylpyrazol-4-yl)pyridine-2-carboxylic acid.
What is the SMILES notation for tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-(1-methylpyrazol-4-yl)pyridine-2-carboxylate;5-(1-methylpyrazol-4-yl)pyridine-2-carboxylic acid?
The canonical SMILES for tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-(1-methylpyrazol-4-yl)pyridine-2-carboxylate;5-(1-methylpyrazol-4-yl)pyridine-2-carboxylic acid is CC(C)(C)OC(=O)c1ccc(Br)cn1.Cn1cc(-c2ccc(C(=O)O)nc2)cn1.Cn1cc(-c2ccc(C(=O)OC(C)(C)C)nc2)cn1.
What is the InChIKey of tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-(1-methylpyrazol-4-yl)pyridine-2-carboxylate;5-(1-methylpyrazol-4-yl)pyridine-2-carboxylic acid?
The InChIKey is VGCXWAOXMPAADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2.C10H12BrNO2.C10H9N3O2/c1-14(2,3)19-13(18)12-6-5-10(7-15-12)11-8-16-17(4)9-11;1-10(2,3)14-9(13)8-5-4-7(11)6-12-8;1-13-6-8(5-12-13)7-2-3-9(10(14)15)11-4-7/h5-9H,1-4H3;4-6H,1-3H3;2-6H,1H3,(H,14,15).
What are the key properties of tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-(1-methylpyrazol-4-yl)pyridine-2-carboxylate;5-(1-methylpyrazol-4-yl)pyridine-2-carboxylic acid?
tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-(1-methylpyrazol-4-yl)pyridine-2-carboxylate;5-(1-methylpyrazol-4-yl)pyridine-2-carboxylic acid has a molecular weight of 720.63 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-(1-methylpyrazol-4-yl)pyridine-2-carboxylate;5-(1-methylpyrazol-4-yl)pyridine-2-carboxylic acid is sourced from PubChem (CID 161289238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).