CID 123218402

C17H22BN2O4 — CID 123218402

IUPAC—
SMILESCOC(=O)c1[nH]ncc1-c1ccc([B]OC(C)(C)C(C)(C)O)cc1
InChIInChI=1S/C17H22BN2O4/c1-16(2,22)17(3,4)24-18-12-8-6-11(7-9-12)13-10-19-20-14(13)15(21)23-5/h6-10,22H,1-5H3,(H,19,20)
InChIKeyFKCLVENMHLAKHP-UHFFFAOYSA-N
MW329.19 g/mol
LogP1.67
Rot. Bonds6

About CID 123218402

CID 123218402 (PubChem CID 123218402) has the molecular formula C17H22BN2O4 and a molecular weight of 329.19 g/mol.

Molecular Properties

Compound NameCID 123218402
PubChem CID123218402
Molecular FormulaC17H22BN2O4
Molecular Weight329.19 g/mol
Exact Mass329.17
IUPAC Name—
SMILESCOC(=O)c1[nH]ncc1-c1ccc([B]OC(C)(C)C(C)(C)O)cc1
InChIInChI=1S/C17H22BN2O4/c1-16(2,22)17(3,4)24-18-12-8-6-11(7-9-12)13-10-19-20-14(13)15(21)23-5/h6-10,22H,1-5H3,(H,19,20)
InChIKeyFKCLVENMHLAKHP-UHFFFAOYSA-N
XLogP1.67
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-pyridin-3-yl-1H-pyrazole-5-carboxylate
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CID 174026267
CID 174026267
CID 90210869
CID 90210869
methyl 4-(3,3-dimethylbutanoylamino)-1H-pyrazole-5-carboxylate
CID 154947792
ethyl 4-(4-chlorophenyl)-1H-pyrazole-5-carboxylate
CID 44515223
methyl 4-(4-methylpyridazin-3-yl)-1H-pyrazole-5-carboxylate
CID 144691470
methyl 4-(3-methylpyrazin-2-yl)-1H-pyrazole-5-carboxylate
CID 138493445
methyl 4-(4-methoxy-2-pyridinyl)-1H-pyrazole-5-carboxylate
CID 144691282
CID 174088160
CID 174088160
2-(5-methoxycarbonyl-1H-pyrazol-4-yl)acetic acid
CID 83876349
methyl N-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]carbamate
CID 110459510
methyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate
CID 70096824

Frequently Asked Questions

What is the IUPAC name of CID 123218402?
The IUPAC name of CID 123218402 (CID 123218402) is not available.
What is the SMILES notation for CID 123218402?
The canonical SMILES for CID 123218402 is COC(=O)c1[nH]ncc1-c1ccc([B]OC(C)(C)C(C)(C)O)cc1.
What is the InChIKey of CID 123218402?
The InChIKey is FKCLVENMHLAKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BN2O4/c1-16(2,22)17(3,4)24-18-12-8-6-11(7-9-12)13-10-19-20-14(13)15(21)23-5/h6-10,22H,1-5H3,(H,19,20).
What are the key properties of CID 123218402?
CID 123218402 has a molecular weight of 329.19 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123218402 is sourced from PubChem (CID 123218402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).