4-chloro-2-[(1-methylpyrazol-3-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C18H22BClN4O2 — CID 150248816

IUPAC4-chloro-2-[(1-methylpyrazol-3-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCn1ccc(Cn2cc3c(Cl)c(B4OC(C)(C)C(C)(C)O4)ccc3n2)n1
InChIInChI=1S/C18H22BClN4O2/c1-17(2)18(3,4)26-19(25-17)14-6-7-15-13(16(14)20)11-24(22-15)10-12-8-9-23(5)21-12/h6-9,11H,10H2,1-5H3
InChIKeyFZCCQECZEFMMHN-UHFFFAOYSA-N
MW372.67 g/mol
LogP2.77
Rot. Bonds3

About 4-chloro-2-[(1-methylpyrazol-3-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

4-chloro-2-[(1-methylpyrazol-3-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 150248816) has the molecular formula C18H22BClN4O2 and a molecular weight of 372.67 g/mol. Its IUPAC name is 4-chloro-2-[(1-methylpyrazol-3-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name4-chloro-2-[(1-methylpyrazol-3-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID150248816
Molecular FormulaC18H22BClN4O2
Molecular Weight372.67 g/mol
Exact Mass372.15
IUPAC Name4-chloro-2-[(1-methylpyrazol-3-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCn1ccc(Cn2cc3c(Cl)c(B4OC(C)(C)C(C)(C)O4)ccc3n2)n1
InChIInChI=1S/C18H22BClN4O2/c1-17(2)18(3,4)26-19(25-17)14-6-7-15-13(16(14)20)11-24(22-15)10-12-8-9-23(5)21-12/h6-9,11H,10H2,1-5H3
InChIKeyFZCCQECZEFMMHN-UHFFFAOYSA-N
XLogP2.77
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.67
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(1-methylpyrazol-3-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 4-chloro-2-[(1-methylpyrazol-3-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 150248816) is 4-chloro-2-[(1-methylpyrazol-3-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 4-chloro-2-[(1-methylpyrazol-3-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 4-chloro-2-[(1-methylpyrazol-3-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is Cn1ccc(Cn2cc3c(Cl)c(B4OC(C)(C)C(C)(C)O4)ccc3n2)n1.
What is the InChIKey of 4-chloro-2-[(1-methylpyrazol-3-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is FZCCQECZEFMMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BClN4O2/c1-17(2)18(3,4)26-19(25-17)14-6-7-15-13(16(14)20)11-24(22-15)10-12-8-9-23(5)21-12/h6-9,11H,10H2,1-5H3.
What are the key properties of 4-chloro-2-[(1-methylpyrazol-3-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
4-chloro-2-[(1-methylpyrazol-3-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 372.67 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(1-methylpyrazol-3-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 150248816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).