1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(4-pyrazol-1-ylphenyl)propan-1-one

C19H16BClN2O3 — CID 159592382

IUPAC1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(4-pyrazol-1-ylphenyl)propan-1-one
SMILESO=C(CCc1ccc(-n2cccn2)cc1)c1cc2c(cc1Cl)COB2O
InChIInChI=1S/C19H16BClN2O3/c21-18-10-14-12-26-20(25)17(14)11-16(18)19(24)7-4-13-2-5-15(6-3-13)23-9-1-8-22-23/h1-3,5-6,8-11,25H,4,7,12H2
InChIKeyMKKDXOBKBVWJDP-UHFFFAOYSA-N
MW366.61 g/mol
LogP2.56
Rot. Bonds5

About 1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(4-pyrazol-1-ylphenyl)propan-1-one

1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(4-pyrazol-1-ylphenyl)propan-1-one (PubChem CID 159592382) has the molecular formula C19H16BClN2O3 and a molecular weight of 366.61 g/mol. Its IUPAC name is 1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(4-pyrazol-1-ylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(4-pyrazol-1-ylphenyl)propan-1-one
PubChem CID159592382
Molecular FormulaC19H16BClN2O3
Molecular Weight366.61 g/mol
Exact Mass366.09
IUPAC Name1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(4-pyrazol-1-ylphenyl)propan-1-one
SMILESO=C(CCc1ccc(-n2cccn2)cc1)c1cc2c(cc1Cl)COB2O
InChIInChI=1S/C19H16BClN2O3/c21-18-10-14-12-26-20(25)17(14)11-16(18)19(24)7-4-13-2-5-15(6-3-13)23-9-1-8-22-23/h1-3,5-6,8-11,25H,4,7,12H2
InChIKeyMKKDXOBKBVWJDP-UHFFFAOYSA-N
XLogP2.56
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.61
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
CID 58373122
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CID 41413238
2-(2-chlorophenyl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide
CID 30525810
6-chloro-3-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]-4H-1,4-benzoxazine-7-sulfonamide
CID 55681530
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-phenylbutan-1-one
CID 148831057
4-chloro-3-iodo-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide
CID 55711340
1-(3,4-dichlorophenyl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]methanesulfonamide
CID 56581685
3-[4-(2-methyl-4-pyrazol-1-ylphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one
CID 160745513
4-chloro-N,1-dimethyl-N-[(4-pyrazol-1-ylphenyl)methyl]pyrazole-3-carboxamide
CID 19277952
N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-2-pyridin-4-ylethanamine
CID 75504441
1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 78879228
1-(3,4-dichlorophenyl)pyrazole
CID 20572459

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(4-pyrazol-1-ylphenyl)propan-1-one?
The IUPAC name of 1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(4-pyrazol-1-ylphenyl)propan-1-one (CID 159592382) is 1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(4-pyrazol-1-ylphenyl)propan-1-one.
What is the SMILES notation for 1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(4-pyrazol-1-ylphenyl)propan-1-one?
The canonical SMILES for 1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(4-pyrazol-1-ylphenyl)propan-1-one is O=C(CCc1ccc(-n2cccn2)cc1)c1cc2c(cc1Cl)COB2O.
What is the InChIKey of 1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(4-pyrazol-1-ylphenyl)propan-1-one?
The InChIKey is MKKDXOBKBVWJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BClN2O3/c21-18-10-14-12-26-20(25)17(14)11-16(18)19(24)7-4-13-2-5-15(6-3-13)23-9-1-8-22-23/h1-3,5-6,8-11,25H,4,7,12H2.
What are the key properties of 1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(4-pyrazol-1-ylphenyl)propan-1-one?
1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(4-pyrazol-1-ylphenyl)propan-1-one has a molecular weight of 366.61 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(4-pyrazol-1-ylphenyl)propan-1-one is sourced from PubChem (CID 159592382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).