1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(3-phenyl-1H-pyrazol-5-yl)ethanone

C18H14BClN2O3 — CID 147130342

IUPAC1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(3-phenyl-1H-pyrazol-5-yl)ethanone
SMILESO=C(Cc1cc(-c2ccccc2)n[nH]1)c1cc2c(cc1Cl)COB2O
InChIInChI=1S/C18H14BClN2O3/c20-16-6-12-10-25-19(24)15(12)9-14(16)18(23)8-13-7-17(22-21-13)11-4-2-1-3-5-11/h1-7,9,24H,8,10H2,(H,21,22)
InChIKeyBQCBLQFTWFGTJD-UHFFFAOYSA-N
MW352.59 g/mol
LogP2.37
Rot. Bonds4

About 1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(3-phenyl-1H-pyrazol-5-yl)ethanone

1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(3-phenyl-1H-pyrazol-5-yl)ethanone (PubChem CID 147130342) has the molecular formula C18H14BClN2O3 and a molecular weight of 352.59 g/mol. Its IUPAC name is 1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(3-phenyl-1H-pyrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(3-phenyl-1H-pyrazol-5-yl)ethanone
PubChem CID147130342
Molecular FormulaC18H14BClN2O3
Molecular Weight352.59 g/mol
Exact Mass352.08
IUPAC Name1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(3-phenyl-1H-pyrazol-5-yl)ethanone
SMILESO=C(Cc1cc(-c2ccccc2)n[nH]1)c1cc2c(cc1Cl)COB2O
InChIInChI=1S/C18H14BClN2O3/c20-16-6-12-10-25-19(24)15(12)9-14(16)18(23)8-13-7-17(22-21-13)11-4-2-1-3-5-11/h1-7,9,24H,8,10H2,(H,21,22)
InChIKeyBQCBLQFTWFGTJD-UHFFFAOYSA-N
XLogP2.37
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.59
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-oxopropyl 5-chloro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
CID 140761947
1-(3,4-dihydroxyphenyl)-2-(3-phenyl-1H-pyrazol-5-yl)ethanone
CID 70074401
2-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methylpyrrole
CID 140829402
2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(2-nitrophenyl)ethanone
CID 147212323
2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]acetic acid
CID 82392813
N-[(3-phenyl-1H-pyrazol-5-yl)methyl]cyclopropanamine
CID 62111862
2,4-dichloro-N-[2-[methyl-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]amino]-2-oxoethyl]benzamide
CID 60571055
3-chloro-2-(3-phenyl-1H-pyrazol-5-yl)benzoic acid
CID 135133043
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylpropanamide
CID 67346877
4-amino-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]piperidine-4-carboxamide
CID 166369200
N',4-dimethyl-N-[1-(3-phenyl-1H-pyrazol-5-yl)propan-2-ylidene]piperazine-1-carboximidamide
CID 91394707
bis(3-phenyl-1H-pyrazol-5-yl)methanone
CID 174669259

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(3-phenyl-1H-pyrazol-5-yl)ethanone?
The IUPAC name of 1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(3-phenyl-1H-pyrazol-5-yl)ethanone (CID 147130342) is 1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(3-phenyl-1H-pyrazol-5-yl)ethanone.
What is the SMILES notation for 1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(3-phenyl-1H-pyrazol-5-yl)ethanone?
The canonical SMILES for 1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(3-phenyl-1H-pyrazol-5-yl)ethanone is O=C(Cc1cc(-c2ccccc2)n[nH]1)c1cc2c(cc1Cl)COB2O.
What is the InChIKey of 1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(3-phenyl-1H-pyrazol-5-yl)ethanone?
The InChIKey is BQCBLQFTWFGTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BClN2O3/c20-16-6-12-10-25-19(24)15(12)9-14(16)18(23)8-13-7-17(22-21-13)11-4-2-1-3-5-11/h1-7,9,24H,8,10H2,(H,21,22).
What are the key properties of 1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(3-phenyl-1H-pyrazol-5-yl)ethanone?
1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(3-phenyl-1H-pyrazol-5-yl)ethanone has a molecular weight of 352.59 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(3-phenyl-1H-pyrazol-5-yl)ethanone is sourced from PubChem (CID 147130342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).