butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate

C16H27BN2O4 — CID 175891490

IUPACbutyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
SMILESCCCCOC(=O)n1nc(C)c(B2OC(C)(C)C(C)(C)O2)c1C
InChIInChI=1S/C16H27BN2O4/c1-8-9-10-21-14(20)19-12(3)13(11(2)18-19)17-22-15(4,5)16(6,7)23-17/h8-10H2,1-7H3
InChIKeyKZZOTCYDIJPTMZ-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.58
Rot. Bonds4

About butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate

butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate (PubChem CID 175891490) has the molecular formula C16H27BN2O4 and a molecular weight of 322.21 g/mol. Its IUPAC name is butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate.

Molecular Properties

Compound Namebutyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
PubChem CID175891490
Molecular FormulaC16H27BN2O4
Molecular Weight322.21 g/mol
Exact Mass322.21
IUPAC Namebutyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
SMILESCCCCOC(=O)n1nc(C)c(B2OC(C)(C)C(C)(C)O2)c1C
InChIInChI=1S/C16H27BN2O4/c1-8-9-10-21-14(20)19-12(3)13(11(2)18-19)17-22-15(4,5)16(6,7)23-17/h8-10H2,1-7H3
InChIKeyKZZOTCYDIJPTMZ-UHFFFAOYSA-N
XLogP2.58
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-amino-5-chloro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate
CID 175807345
butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 90874318
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
2-butoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 75486551
ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoate
CID 59492972
butyl 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 131739855
3-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 75486531
2-(2-butoxy-6-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164890832
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
1-(2,2-difluoroethyl)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 162625087
butyl N-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 150975173
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

Frequently Asked Questions

What is the IUPAC name of butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?
The IUPAC name of butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate (CID 175891490) is butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate.
What is the SMILES notation for butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?
The canonical SMILES for butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate is CCCCOC(=O)n1nc(C)c(B2OC(C)(C)C(C)(C)O2)c1C.
What is the InChIKey of butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?
The InChIKey is KZZOTCYDIJPTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BN2O4/c1-8-9-10-21-14(20)19-12(3)13(11(2)18-19)17-22-15(4,5)16(6,7)23-17/h8-10H2,1-7H3.
What are the key properties of butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?
butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate has a molecular weight of 322.21 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate is sourced from PubChem (CID 175891490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).