2-chloro-7-[1-(cyclohexylmethyl)pyrazol-4-yl]-1,5-naphthyridine;cyclohexylmethyl 4-methylbenzenesulfonate;1-(cyclohexylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C48H66BClN6O5S — CID 159607503

IUPAC2-chloro-7-[1-(cyclohexylmethyl)pyrazol-4-yl]-1,5-naphthyridine;cyclohexylmethyl 4-methylbenzenesulfonate;1-(cyclohexylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2cnn(CC3CCCCC3)c2)OC1(C)C.Cc1ccc(S(=O)(=O)OCC2CCCCC2)cc1.Clc1ccc2ncc(-c3cnn(CC4CCCCC4)c3)cc2n1
InChIInChI=1S/C18H19ClN4.C16H27BN2O2.C14H20O3S/c19-18-7-6-16-17(22-18)8-14(9-20-16)15-10-21-23(12-15)11-13-4-2-1-3-5-13;1-15(2)16(3,4)21-17(20-15)14-10-18-19(12-14)11-13-8-6-5-7-9-13;1-12-7-9-14(10-8-12)18(15,16)17-11-13-5-3-2-4-6-13/h6-10,12-13H,1-5,11H2;10,12-13H,5-9,11H2,1-4H3;7-10,13H,2-6,11H2,1H3
InChIKeyMMGOTBIEIJHICT-UHFFFAOYSA-N
MW885.43 g/mol
LogP10.77
Rot. Bonds10

About 2-chloro-7-[1-(cyclohexylmethyl)pyrazol-4-yl]-1,5-naphthyridine;cyclohexylmethyl 4-methylbenzenesulfonate;1-(cyclohexylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

2-chloro-7-[1-(cyclohexylmethyl)pyrazol-4-yl]-1,5-naphthyridine;cyclohexylmethyl 4-methylbenzenesulfonate;1-(cyclohexylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 159607503) has the molecular formula C48H66BClN6O5S and a molecular weight of 885.43 g/mol. Its IUPAC name is 2-chloro-7-[1-(cyclohexylmethyl)pyrazol-4-yl]-1,5-naphthyridine;cyclohexylmethyl 4-methylbenzenesulfonate;1-(cyclohexylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name2-chloro-7-[1-(cyclohexylmethyl)pyrazol-4-yl]-1,5-naphthyridine;cyclohexylmethyl 4-methylbenzenesulfonate;1-(cyclohexylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID159607503
Molecular FormulaC48H66BClN6O5S
Molecular Weight885.43 g/mol
Exact Mass884.46
IUPAC Name2-chloro-7-[1-(cyclohexylmethyl)pyrazol-4-yl]-1,5-naphthyridine;cyclohexylmethyl 4-methylbenzenesulfonate;1-(cyclohexylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2cnn(CC3CCCCC3)c2)OC1(C)C.Cc1ccc(S(=O)(=O)OCC2CCCCC2)cc1.Clc1ccc2ncc(-c3cnn(CC4CCCCC4)c3)cc2n1
InChIInChI=1S/C18H19ClN4.C16H27BN2O2.C14H20O3S/c19-18-7-6-16-17(22-18)8-14(9-20-16)15-10-21-23(12-15)11-13-4-2-1-3-5-13;1-15(2)16(3,4)21-17(20-15)14-10-18-19(12-14)11-13-8-6-5-7-9-13;1-12-7-9-14(10-8-12)18(15,16)17-11-13-5-3-2-4-6-13/h6-10,12-13H,1-5,11H2;10,12-13H,5-9,11H2,1-4H3;7-10,13H,2-6,11H2,1H3
InChIKeyMMGOTBIEIJHICT-UHFFFAOYSA-N
XLogP10.77
TPSA123.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.43
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-chloro-7-[1-(cyclohexylmethyl)pyrazol-4-yl]-1,5-naphthyridine;cyclohexylmethyl 4-methylbenzenesulfonate;1-(cyclohexylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole with MolForge

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Related Compounds

2-Chloro-7-(3-ethyl-1-methylpyrazol-4-yl)-1,5-naphthyridine;3-ethyl-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 158076345
2-Chloro-7-[1-[(6-methyl-2-pyridinyl)methyl]pyrazol-4-yl]-1,5-naphthyridine;(6-methyl-2-pyridinyl)methyl methanesulfonate;2-methyl-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine
CID 158405161
2-Chloro-7-[1-(oxan-4-yl)pyrazol-4-yl]-1,5-naphthyridine;oxan-4-ol;oxan-4-yl methanesulfonate;1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 158759729
Tert-butyl 4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
CID 161339525

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-[1-(cyclohexylmethyl)pyrazol-4-yl]-1,5-naphthyridine;cyclohexylmethyl 4-methylbenzenesulfonate;1-(cyclohexylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 2-chloro-7-[1-(cyclohexylmethyl)pyrazol-4-yl]-1,5-naphthyridine;cyclohexylmethyl 4-methylbenzenesulfonate;1-(cyclohexylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 159607503) is 2-chloro-7-[1-(cyclohexylmethyl)pyrazol-4-yl]-1,5-naphthyridine;cyclohexylmethyl 4-methylbenzenesulfonate;1-(cyclohexylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 2-chloro-7-[1-(cyclohexylmethyl)pyrazol-4-yl]-1,5-naphthyridine;cyclohexylmethyl 4-methylbenzenesulfonate;1-(cyclohexylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 2-chloro-7-[1-(cyclohexylmethyl)pyrazol-4-yl]-1,5-naphthyridine;cyclohexylmethyl 4-methylbenzenesulfonate;1-(cyclohexylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC1(C)OB(c2cnn(CC3CCCCC3)c2)OC1(C)C.Cc1ccc(S(=O)(=O)OCC2CCCCC2)cc1.Clc1ccc2ncc(-c3cnn(CC4CCCCC4)c3)cc2n1.
What is the InChIKey of 2-chloro-7-[1-(cyclohexylmethyl)pyrazol-4-yl]-1,5-naphthyridine;cyclohexylmethyl 4-methylbenzenesulfonate;1-(cyclohexylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is MMGOTBIEIJHICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4.C16H27BN2O2.C14H20O3S/c19-18-7-6-16-17(22-18)8-14(9-20-16)15-10-21-23(12-15)11-13-4-2-1-3-5-13;1-15(2)16(3,4)21-17(20-15)14-10-18-19(12-14)11-13-8-6-5-7-9-13;1-12-7-9-14(10-8-12)18(15,16)17-11-13-5-3-2-4-6-13/h6-10,12-13H,1-5,11H2;10,12-13H,5-9,11H2,1-4H3;7-10,13H,2-6,11H2,1H3.
What are the key properties of 2-chloro-7-[1-(cyclohexylmethyl)pyrazol-4-yl]-1,5-naphthyridine;cyclohexylmethyl 4-methylbenzenesulfonate;1-(cyclohexylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
2-chloro-7-[1-(cyclohexylmethyl)pyrazol-4-yl]-1,5-naphthyridine;cyclohexylmethyl 4-methylbenzenesulfonate;1-(cyclohexylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 885.43 g/mol, XLogP of 10.77, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-[1-(cyclohexylmethyl)pyrazol-4-yl]-1,5-naphthyridine;cyclohexylmethyl 4-methylbenzenesulfonate;1-(cyclohexylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 159607503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).