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

C42H47BClN9O5S — CID 158405161

IUPAC2-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
SMILESCc1cccc(COS(C)(=O)=O)n1.Cc1cccc(Cn2cc(-c3cnc4ccc(Cl)nc4c3)cn2)n1.Cc1cccc(Cn2cc(B3OC(C)(C)C(C)(C)O3)cn2)n1
InChIInChI=1S/C18H14ClN5.C16H22BN3O2.C8H11NO3S/c1-12-3-2-4-15(22-12)11-24-10-14(9-21-24)13-7-17-16(20-8-13)5-6-18(19)23-17;1-12-7-6-8-14(19-12)11-20-10-13(9-18-20)17-21-15(2,3)16(4,5)22-17;1-7-4-3-5-8(9-7)6-12-13(2,10)11/h2-10H,11H2,1H3;6-10H,11H2,1-5H3;3-5H,6H2,1-2H3
InChIKeyGYPDYSUSLMBZFQ-UHFFFAOYSA-N
MW836.23 g/mol
LogP6.70
Rot. Bonds9

About 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

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 (PubChem CID 158405161) has the molecular formula C42H47BClN9O5S and a molecular weight of 836.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID158405161
Molecular FormulaC42H47BClN9O5S
Molecular Weight836.23 g/mol
Exact Mass835.32
IUPAC Name2-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
SMILESCc1cccc(COS(C)(=O)=O)n1.Cc1cccc(Cn2cc(-c3cnc4ccc(Cl)nc4c3)cn2)n1.Cc1cccc(Cn2cc(B3OC(C)(C)C(C)(C)O3)cn2)n1
InChIInChI=1S/C18H14ClN5.C16H22BN3O2.C8H11NO3S/c1-12-3-2-4-15(22-12)11-24-10-14(9-21-24)13-7-17-16(20-8-13)5-6-18(19)23-17;1-12-7-6-8-14(19-12)11-20-10-13(9-18-20)17-21-15(2,3)16(4,5)22-17;1-7-4-3-5-8(9-7)6-12-13(2,10)11/h2-10H,11H2,1H3;6-10H,11H2,1-5H3;3-5H,6H2,1-2H3
InChIKeyGYPDYSUSLMBZFQ-UHFFFAOYSA-N
XLogP6.70
TPSA161.92 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.23
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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-[(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 with MolForge

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Related Compounds

[6-[[4-(6-Chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]-2-pyridinyl]methanol;[6-(hydroxymethyl)-2-pyridinyl]methyl methanesulfonate;[6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-2-pyridinyl]methanol
CID 157704435
Tert-butyl-[3-(4-fluoropiperidin-1-yl)propoxy]-dimethylsilane;2-chloro-7-[1-[3-(4-fluoropiperidin-1-yl)propyl]pyrazol-4-yl]-1,5-naphthyridine;3-(4-fluoropiperidin-1-yl)propan-1-ol;3-(4-fluoropiperidin-1-yl)propyl methanesulfonate;4-fluoro-1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]piperidine
CID 158463516
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
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
4-[3-[4-(6-Chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]propyl]-3-methylmorpholine;3-methyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]morpholine
CID 160819198

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(COS(C)(=O)=O)n1.Cc1cccc(Cn2cc(-c3cnc4ccc(Cl)nc4c3)cn2)n1.Cc1cccc(Cn2cc(B3OC(C)(C)C(C)(C)O3)cn2)n1.
What is the InChIKey of 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?
The InChIKey is GYPDYSUSLMBZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5.C16H22BN3O2.C8H11NO3S/c1-12-3-2-4-15(22-12)11-24-10-14(9-21-24)13-7-17-16(20-8-13)5-6-18(19)23-17;1-12-7-6-8-14(19-12)11-20-10-13(9-18-20)17-21-15(2,3)16(4,5)22-17;1-7-4-3-5-8(9-7)6-12-13(2,10)11/h2-10H,11H2,1H3;6-10H,11H2,1-5H3;3-5H,6H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 836.23 g/mol, XLogP of 6.70, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158405161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).