tert-butyl 2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl 3-(2,2-dimethylpropoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;bis(5-(2,2-dimethylpropoxy)-1H-pyrazole);3,3,3-trifluoro-2,2-dimethylpropanoic acid;bis(3,3,3-trifluoro-2,2-dimethylpropan-1-ol);dihydrochloride

C94H140Cl6F9N15O20 — CID 157122832

About tert-butyl 2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl 3-(2,2-dimethylpropoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;bis(5-(2,2-dimethylpropoxy)-1H-pyrazole);3,3,3-trifluoro-2,2-dimethylpropanoic acid;bis(3,3,3-trifluoro-2,2-dimethylpropan-1-ol);dihydrochloride

tert-butyl 2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl 3-(2,2-dimethylpropoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;bis(5-(2,2-dimethylpropoxy)-1H-pyrazole);3,3,3-trifluoro-2,2-dimethylpropanoic acid;bis(3,3,3-trifluoro-2,2-dimethylpropan-1-ol);dihydrochloride (PubChem CID 157122832) has the molecular formula C94H140Cl6F9N15O20 and a molecular weight of 2183.94 g/mol. Its IUPAC name is tert-butyl 2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl 3-(2,2-dimethylpropoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;bis(5-(2,2-dimethylpropoxy)-1H-pyrazole);3,3,3-trifluoro-2,2-dimethylpropanoic acid;bis(3,3,3-trifluoro-2,2-dimethylpropan-1-ol);dihydrochloride.

Molecular Properties

• Compound Name: tert-butyl 2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl 3-(2,2-dimethylpropoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;bis(5-(2,2-dimethylpropoxy)-1H-pyrazole);3,3,3-trifluoro-2,2-dimethylpropanoic acid;bis(3,3,3-trifluoro-2,2-dimethylpropan-1-ol);dihydrochloride
• PubChem CID: 157122832
• Molecular Formula: C94H140Cl6F9N15O20
• Molecular Weight: 2183.94 g/mol
• Exact Mass: 2179.84
• IUPAC Name: tert-butyl 2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl 3-(2,2-dimethylpropoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;bis(5-(2,2-dimethylpropoxy)-1H-pyrazole);3,3,3-trifluoro-2,2-dimethylpropanoic acid;bis(3,3,3-trifluoro-2,2-dimethylpropan-1-ol);dihydrochloride
• SMILES: CC(C)(C(=O)O)C(F)(F)F.CC(C)(C)COc1ccn(-c2ccc(C(=O)O)c(Cl)n2)n1.CC(C)(C)COc1ccn(-c2ccc(C(=O)OC(C)(C)C)c(Cl)n2)n1.CC(C)(C)COc1ccn(C(=O)OC(C)(C)C)n1.CC(C)(C)COc1ccn[nH]1.CC(C)(C)COc1ccn[nH]1.CC(C)(C)OC(=O)c1ccc(Cl)nc1Cl.CC(C)(C)OC(=O)n1ccc(=O)[nH]1.CC(C)(CO)C(F)(F)F.CC(C)(CO)C(F)(F)F.Cl.Cl
• InChI: InChI=1S/C18H24ClN3O3.C14H16ClN3O3.C13H22N2O3.C10H11Cl2NO2.C8H12N2O3.2C8H14N2O.C5H7F3O2.2C5H9F3O.2ClH/c1-17(2,3)11-24-14-9-10-22(21-14)13-8-7-12(15(19)20-13)16(23)25-18(4,5)6;1-14(2,3)8-21-11-6-7-18(17-11)10-5-4-9(13(19)20)12(15)16-10;1-12(2,3)9-17-10-7-8-15(14-10)11(16)18-13(4,5)6;1-10(2,3)15-9(14)6-4-5-7(11)13-8(6)12;1-8(2,3)13-7(12)10-5-4-6(11)9-10;2*1-8(2,3)6-11-7-4-5-9-10-7;1-4(2,3(9)10)5(6,7)8;2*1-4(2,3-9)5(6,7)8;;/h7-10H,11H2,1-6H3;4-7H,8H2,1-3H3,(H,19,20);7-8H,9H2,1-6H3;4-5H,1-3H3;4-5H,1-3H3,(H,9,11);2*4-5H,6H2,1-3H3,(H,9,10);1-2H3,(H,9,10);2*9H,3H2,1-2H3;2*1H
• InChIKey: FPYVBNGBDNXPDG-UHFFFAOYSA-N
• XLogP: 24.05
• TPSA: 453.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 18
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2183.94
LogP ≤ 5	24.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl 3-(2,2-dimethylpropoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;bis(5-(2,2-dimethylpropoxy)-1H-pyrazole);3,3,3-trifluoro-2,2-dimethylpropanoic acid;bis(3,3,3-trifluoro-2,2-dimethylpropan-1-ol);dihydrochloride?

The IUPAC name of tert-butyl 2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl 3-(2,2-dimethylpropoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;bis(5-(2,2-dimethylpropoxy)-1H-pyrazole);3,3,3-trifluoro-2,2-dimethylpropanoic acid;bis(3,3,3-trifluoro-2,2-dimethylpropan-1-ol);dihydrochloride (CID 157122832) is tert-butyl 2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl 3-(2,2-dimethylpropoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;bis(5-(2,2-dimethylpropoxy)-1H-pyrazole);3,3,3-trifluoro-2,2-dimethylpropanoic acid;bis(3,3,3-trifluoro-2,2-dimethylpropan-1-ol);dihydrochloride.

What is the SMILES notation for tert-butyl 2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl 3-(2,2-dimethylpropoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;bis(5-(2,2-dimethylpropoxy)-1H-pyrazole);3,3,3-trifluoro-2,2-dimethylpropanoic acid;bis(3,3,3-trifluoro-2,2-dimethylpropan-1-ol);dihydrochloride?

The canonical SMILES for tert-butyl 2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl 3-(2,2-dimethylpropoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;bis(5-(2,2-dimethylpropoxy)-1H-pyrazole);3,3,3-trifluoro-2,2-dimethylpropanoic acid;bis(3,3,3-trifluoro-2,2-dimethylpropan-1-ol);dihydrochloride is CC(C)(C(=O)O)C(F)(F)F.CC(C)(C)COc1ccn(-c2ccc(C(=O)O)c(Cl)n2)n1.CC(C)(C)COc1ccn(-c2ccc(C(=O)OC(C)(C)C)c(Cl)n2)n1.CC(C)(C)COc1ccn(C(=O)OC(C)(C)C)n1.CC(C)(C)COc1ccn[nH]1.CC(C)(C)COc1ccn[nH]1.CC(C)(C)OC(=O)c1ccc(Cl)nc1Cl.CC(C)(C)OC(=O)n1ccc(=O)[nH]1.CC(C)(CO)C(F)(F)F.CC(C)(CO)C(F)(F)F.Cl.Cl.

What is the InChIKey of tert-butyl 2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl 3-(2,2-dimethylpropoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;bis(5-(2,2-dimethylpropoxy)-1H-pyrazole);3,3,3-trifluoro-2,2-dimethylpropanoic acid;bis(3,3,3-trifluoro-2,2-dimethylpropan-1-ol);dihydrochloride?

The InChIKey is FPYVBNGBDNXPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O3.C14H16ClN3O3.C13H22N2O3.C10H11Cl2NO2.C8H12N2O3.2C8H14N2O.C5H7F3O2.2C5H9F3O.2ClH/c1-17(2,3)11-24-14-9-10-22(21-14)13-8-7-12(15(19)20-13)16(23)25-18(4,5)6;1-14(2,3)8-21-11-6-7-18(17-11)10-5-4-9(13(19)20)12(15)16-10;1-12(2,3)9-17-10-7-8-15(14-10)11(16)18-13(4,5)6;1-10(2,3)15-9(14)6-4-5-7(11)13-8(6)12;1-8(2,3)13-7(12)10-5-4-6(11)9-10;2*1-8(2,3)6-11-7-4-5-9-10-7;1-4(2,3(9)10)5(6,7)8;2*1-4(2,3-9)5(6,7)8;;/h7-10H,11H2,1-6H3;4-7H,8H2,1-3H3,(H,19,20);7-8H,9H2,1-6H3;4-5H,1-3H3;4-5H,1-3H3,(H,9,11);2*4-5H,6H2,1-3H3,(H,9,10);1-2H3,(H,9,10);2*9H,3H2,1-2H3;2*1H.

What are the key properties of tert-butyl 2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl 3-(2,2-dimethylpropoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;bis(5-(2,2-dimethylpropoxy)-1H-pyrazole);3,3,3-trifluoro-2,2-dimethylpropanoic acid;bis(3,3,3-trifluoro-2,2-dimethylpropan-1-ol);dihydrochloride?

tert-butyl 2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl 3-(2,2-dimethylpropoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;bis(5-(2,2-dimethylpropoxy)-1H-pyrazole);3,3,3-trifluoro-2,2-dimethylpropanoic acid;bis(3,3,3-trifluoro-2,2-dimethylpropan-1-ol);dihydrochloride has a molecular weight of 2183.94 g/mol, XLogP of 24.05, 18 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl 3-(2,2-dimethylpropoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;bis(5-(2,2-dimethylpropoxy)-1H-pyrazole);3,3,3-trifluoro-2,2-dimethylpropanoic acid;bis(3,3,3-trifluoro-2,2-dimethylpropan-1-ol);dihydrochloride is sourced from PubChem (CID 157122832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).