4-(2-chloropyrimidin-4-yl)-1-methylindazole;2,4-dichloropyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C30H30BCl3N8O2 — CID 159843608

IUPAC4-(2-chloropyrimidin-4-yl)-1-methylindazole;2,4-dichloropyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESClc1ccnc(Cl)n1.Cn1ncc2c(-c3ccnc(Cl)n3)cccc21.Cn1ncc2c(B3OC(C)(C)C(C)(C)O3)cccc21
InChIInChI=1S/C14H19BN2O2.C12H9ClN4.C4H2Cl2N2/c1-13(2)14(3,4)19-15(18-13)11-7-6-8-12-10(11)9-16-17(12)5;1-17-11-4-2-3-8(9(11)7-15-17)10-5-6-14-12(13)16-10;5-3-1-2-7-4(6)8-3/h6-9H,1-5H3;2-7H,1H3;1-2H
InChIKeyNOZUHBBGFGWOFV-UHFFFAOYSA-N
MW651.80 g/mol
LogP6.34
Rot. Bonds2

About 4-(2-chloropyrimidin-4-yl)-1-methylindazole;2,4-dichloropyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

4-(2-chloropyrimidin-4-yl)-1-methylindazole;2,4-dichloropyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 159843608) has the molecular formula C30H30BCl3N8O2 and a molecular weight of 651.80 g/mol. Its IUPAC name is 4-(2-chloropyrimidin-4-yl)-1-methylindazole;2,4-dichloropyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name4-(2-chloropyrimidin-4-yl)-1-methylindazole;2,4-dichloropyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID159843608
Molecular FormulaC30H30BCl3N8O2
Molecular Weight651.80 g/mol
Exact Mass650.17
IUPAC Name4-(2-chloropyrimidin-4-yl)-1-methylindazole;2,4-dichloropyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESClc1ccnc(Cl)n1.Cn1ncc2c(-c3ccnc(Cl)n3)cccc21.Cn1ncc2c(B3OC(C)(C)C(C)(C)O3)cccc21
InChIInChI=1S/C14H19BN2O2.C12H9ClN4.C4H2Cl2N2/c1-13(2)14(3,4)19-15(18-13)11-7-6-8-12-10(11)9-16-17(12)5;1-17-11-4-2-3-8(9(11)7-15-17)10-5-6-14-12(13)16-10;5-3-1-2-7-4(6)8-3/h6-9H,1-5H3;2-7H,1H3;1-2H
InChIKeyNOZUHBBGFGWOFV-UHFFFAOYSA-N
XLogP6.34
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.80
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 151921890
2-chloro-4-(3-methyl-4-propan-2-ylphenyl)pyrimidine;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(3-methyl-4-propan-2-ylphenyl)-1,3,2-dioxaborolane
CID 159160905
2-chloro-4-(3-fluoro-2-methoxyphenyl)pyrimidine
CID 24901962
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furo[2,3-b]pyridine
CID 119008928
ethyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]propanoate
CID 153048812
1-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 171096178
2-chloro-4-(2,3-difluorophenyl)pyrimidine
CID 24901991
7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 168785594
7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 123938422
4,4,5,5-tetramethyl-2-[2-methyl-3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,2-dioxaborolane
CID 140933550
5-chloro-1-methylpyrazolo[4,3-d]pyrimidine
CID 71743115
2-chloro-4,6-diphenyl-1,3,5-triazine;9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-1-yl]carbazole;9-[9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-1-yl]carbazole
CID 158292157

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloropyrimidin-4-yl)-1-methylindazole;2,4-dichloropyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 4-(2-chloropyrimidin-4-yl)-1-methylindazole;2,4-dichloropyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 159843608) is 4-(2-chloropyrimidin-4-yl)-1-methylindazole;2,4-dichloropyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 4-(2-chloropyrimidin-4-yl)-1-methylindazole;2,4-dichloropyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 4-(2-chloropyrimidin-4-yl)-1-methylindazole;2,4-dichloropyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is Clc1ccnc(Cl)n1.Cn1ncc2c(-c3ccnc(Cl)n3)cccc21.Cn1ncc2c(B3OC(C)(C)C(C)(C)O3)cccc21.
What is the InChIKey of 4-(2-chloropyrimidin-4-yl)-1-methylindazole;2,4-dichloropyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is NOZUHBBGFGWOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BN2O2.C12H9ClN4.C4H2Cl2N2/c1-13(2)14(3,4)19-15(18-13)11-7-6-8-12-10(11)9-16-17(12)5;1-17-11-4-2-3-8(9(11)7-15-17)10-5-6-14-12(13)16-10;5-3-1-2-7-4(6)8-3/h6-9H,1-5H3;2-7H,1H3;1-2H.
What are the key properties of 4-(2-chloropyrimidin-4-yl)-1-methylindazole;2,4-dichloropyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
4-(2-chloropyrimidin-4-yl)-1-methylindazole;2,4-dichloropyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 651.80 g/mol, XLogP of 6.34, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloropyrimidin-4-yl)-1-methylindazole;2,4-dichloropyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 159843608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).