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

C26H34BClN6O2 — CID 158076345

IUPAC2-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
SMILESCCc1nn(C)cc1-c1cnc2ccc(Cl)nc2c1.CCc1nn(C)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H13ClN4.C12H21BN2O2/c1-3-11-10(8-19(2)18-11)9-6-13-12(16-7-9)4-5-14(15)17-13;1-7-10-9(8-15(6)14-10)13-16-11(2,3)12(4,5)17-13/h4-8H,3H2,1-2H3;8H,7H2,1-6H3
InChIKeyFMKNFZNPLKYCJV-UHFFFAOYSA-N
MW508.86 g/mol
LogP4.53
Rot. Bonds4

About 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

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 (PubChem CID 158076345) has the molecular formula C26H34BClN6O2 and a molecular weight of 508.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID158076345
Molecular FormulaC26H34BClN6O2
Molecular Weight508.86 g/mol
Exact Mass508.25
IUPAC Name2-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
SMILESCCc1nn(C)cc1-c1cnc2ccc(Cl)nc2c1.CCc1nn(C)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H13ClN4.C12H21BN2O2/c1-3-11-10(8-19(2)18-11)9-6-13-12(16-7-9)4-5-14(15)17-13;1-7-10-9(8-15(6)14-10)13-16-11(2,3)12(4,5)17-13/h4-8H,3H2,1-2H3;8H,7H2,1-6H3
InChIKeyFMKNFZNPLKYCJV-UHFFFAOYSA-N
XLogP4.53
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.86
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Dihydropyrrolopyrazole, 7b
CID 21992836
[4-[4-[1-[(E)-1-(2,6-dichloro-3-fluorophenyl)ethylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid
CID 58532308
[4-[4-[1-[1-(2,6-Dichloro-3-fluorophenyl)ethylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid
CID 76815122
2-Chloro-7-[1-[3-(4-fluoropiperidin-1-yl)propyl]pyrazol-4-yl]-1,5-naphthyridine
CID 90288298
2-Chloro-7-[1-[3-(4,4-difluoropiperidin-1-yl)propyl]pyrazol-4-yl]-1,5-naphthyridine
CID 90288329
4-[4-(6-Chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]-1,1,1-trifluorobutan-2-ol
CID 90288586
2-Chloro-7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,5-naphthyridine
CID 90288598
2-Chloro-7-[1-(2-fluoroethyl)pyrazol-4-yl]-1,5-naphthyridine
CID 90288632
2-Chloro-7-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine
CID 90288847
2-Chloro-7-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1,5-naphthyridine
CID 90288882
2-Chloro-7-[1-(2-fluoro-3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]-1,5-naphthyridine
CID 90289042
2-Chloro-7-[3-(fluoromethyl)-1-methylpyrazol-4-yl]-1,5-naphthyridine
CID 90289071

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nn(C)cc1-c1cnc2ccc(Cl)nc2c1.CCc1nn(C)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 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?
The InChIKey is FMKNFZNPLKYCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4.C12H21BN2O2/c1-3-11-10(8-19(2)18-11)9-6-13-12(16-7-9)4-5-14(15)17-13;1-7-10-9(8-15(6)14-10)13-16-11(2,3)12(4,5)17-13/h4-8H,3H2,1-2H3;8H,7H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 508.86 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158076345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).