ethyl 2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclopropyl]acetate

C16H25BN2O4 — CID 90296726

IUPACethyl 2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclopropyl]acetate
SMILESCCOC(=O)CC1(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC1
InChIInChI=1S/C16H25BN2O4/c1-6-21-13(20)9-16(7-8-16)19-11-12(10-18-19)17-22-14(2,3)15(4,5)23-17/h10-11H,6-9H2,1-5H3
InChIKeyACRVQWPABFEXIH-UHFFFAOYSA-N
MW320.20 g/mol
LogP1.62
Rot. Bonds5

About ethyl 2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclopropyl]acetate

ethyl 2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclopropyl]acetate (PubChem CID 90296726) has the molecular formula C16H25BN2O4 and a molecular weight of 320.20 g/mol. Its IUPAC name is ethyl 2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclopropyl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclopropyl]acetate
PubChem CID90296726
Molecular FormulaC16H25BN2O4
Molecular Weight320.20 g/mol
Exact Mass320.19
IUPAC Nameethyl 2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclopropyl]acetate
SMILESCCOC(=O)CC1(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC1
InChIInChI=1S/C16H25BN2O4/c1-6-21-13(20)9-16(7-8-16)19-11-12(10-18-19)17-22-14(2,3)15(4,5)23-17/h10-11H,6-9H2,1-5H3
InChIKeyACRVQWPABFEXIH-UHFFFAOYSA-N
XLogP1.62
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.20
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoate
CID 59492972
ethyl 3,3,3-trideuterio-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-(trideuteriomethyl)propanoate
CID 165111873
2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile
CID 90296660
2-[1-ethylsulfonyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 125462124
1-[(1-methylcyclopropyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 67812664
2-[3-methoxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
CID 140807328
1-(cyclopropylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 53407213
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethane-1,1-diol
CID 163781917
ethyl 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole-4-carboxylate
CID 175986068
2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoic acid
CID 131750013
ethyl 4-[methoxy-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)boranyl]oxy-2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentanoate
CID 123639329
3-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 90425188

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclopropyl]acetate?
The IUPAC name of ethyl 2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclopropyl]acetate (CID 90296726) is ethyl 2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclopropyl]acetate.
What is the SMILES notation for ethyl 2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclopropyl]acetate?
The canonical SMILES for ethyl 2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclopropyl]acetate is CCOC(=O)CC1(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.
What is the InChIKey of ethyl 2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclopropyl]acetate?
The InChIKey is ACRVQWPABFEXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BN2O4/c1-6-21-13(20)9-16(7-8-16)19-11-12(10-18-19)17-22-14(2,3)15(4,5)23-17/h10-11H,6-9H2,1-5H3.
What are the key properties of ethyl 2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclopropyl]acetate?
ethyl 2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclopropyl]acetate has a molecular weight of 320.20 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclopropyl]acetate is sourced from PubChem (CID 90296726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).