butyl 3-amino-5-chloro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate

C19H27BClN3O4 — CID 175807345

IUPACbutyl 3-amino-5-chloro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate
SMILESCCCCOC(=O)n1nc(N)c2c(B3OC(C)(C)C(C)(C)O3)c(Cl)c(C)cc21
InChIInChI=1S/C19H27BClN3O4/c1-7-8-9-26-17(25)24-12-10-11(2)15(21)14(13(12)16(22)23-24)20-27-18(3,4)19(5,6)28-20/h10H,7-9H2,1-6H3,(H2,22,23)
InChIKeyDDHKLUROJSMACC-UHFFFAOYSA-N
MW407.71 g/mol
LogP3.66
Rot. Bonds4

About butyl 3-amino-5-chloro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate

butyl 3-amino-5-chloro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate (PubChem CID 175807345) has the molecular formula C19H27BClN3O4 and a molecular weight of 407.71 g/mol. Its IUPAC name is butyl 3-amino-5-chloro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-amino-5-chloro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate
PubChem CID175807345
Molecular FormulaC19H27BClN3O4
Molecular Weight407.71 g/mol
Exact Mass407.18
IUPAC Namebutyl 3-amino-5-chloro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate
SMILESCCCCOC(=O)n1nc(N)c2c(B3OC(C)(C)C(C)(C)O3)c(Cl)c(C)cc21
InChIInChI=1S/C19H27BClN3O4/c1-7-8-9-26-17(25)24-12-10-11(2)15(21)14(13(12)16(22)23-24)20-27-18(3,4)19(5,6)28-20/h10H,7-9H2,1-6H3,(H2,22,23)
InChIKeyDDHKLUROJSMACC-UHFFFAOYSA-N
XLogP3.66
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.71
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
CID 175891490
butyl 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 131739855
butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]anilino]benzoate
CID 153297483
butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 90874318
butyl 6-(difluoromethyl)-5-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 163281950
butyl 3-(3,4-dichlorophenyl)-6-oxopyridazine-1-carboxylate
CID 12881652
butyl N-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 150975173
4,4,5,5-tetramethyl-2-(2,3,5,6-tetrachlorophenyl)-1,3,2-dioxaborolane
CID 79661640
hexyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]sulfonylamino]acetate
CID 123932065
N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propanamide
CID 76850018
butyl 4-[2-cyano-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate
CID 141304783
butyl 2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67432060

Frequently Asked Questions

What is the IUPAC name of butyl 3-amino-5-chloro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate?
The IUPAC name of butyl 3-amino-5-chloro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate (CID 175807345) is butyl 3-amino-5-chloro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate.
What is the SMILES notation for butyl 3-amino-5-chloro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate?
The canonical SMILES for butyl 3-amino-5-chloro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate is CCCCOC(=O)n1nc(N)c2c(B3OC(C)(C)C(C)(C)O3)c(Cl)c(C)cc21.
What is the InChIKey of butyl 3-amino-5-chloro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate?
The InChIKey is DDHKLUROJSMACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BClN3O4/c1-7-8-9-26-17(25)24-12-10-11(2)15(21)14(13(12)16(22)23-24)20-27-18(3,4)19(5,6)28-20/h10H,7-9H2,1-6H3,(H2,22,23).
What are the key properties of butyl 3-amino-5-chloro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate?
butyl 3-amino-5-chloro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate has a molecular weight of 407.71 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-amino-5-chloro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate is sourced from PubChem (CID 175807345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).