3-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide

C16H18BClN4O4 — CID 164542743

IUPAC3-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide
SMILESNC(=O)c1cn(C2CCCOC2)nc1Nc1cc(Cl)c2c(c1)COB2O
InChIInChI=1S/C16H18BClN4O4/c18-13-5-10(4-9-7-26-17(24)14(9)13)20-16-12(15(19)23)6-22(21-16)11-2-1-3-25-8-11/h4-6,11,24H,1-3,7-8H2,(H2,19,23)(H,20,21)
InChIKeyQOSPOEIAHGFYHY-UHFFFAOYSA-N
MW376.61 g/mol
LogP0.95
Rot. Bonds4

About 3-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide

3-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide (PubChem CID 164542743) has the molecular formula C16H18BClN4O4 and a molecular weight of 376.61 g/mol. Its IUPAC name is 3-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide
PubChem CID164542743
Molecular FormulaC16H18BClN4O4
Molecular Weight376.61 g/mol
Exact Mass376.11
IUPAC Name3-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide
SMILESNC(=O)c1cn(C2CCCOC2)nc1Nc1cc(Cl)c2c(c1)COB2O
InChIInChI=1S/C16H18BClN4O4/c18-13-5-10(4-9-7-26-17(24)14(9)13)20-16-12(15(19)23)6-22(21-16)11-2-1-3-25-8-11/h4-6,11,24H,1-3,7-8H2,(H2,19,23)(H,20,21)
InChIKeyQOSPOEIAHGFYHY-UHFFFAOYSA-N
XLogP0.95
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.61
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide
CID 164542640
3-[(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide
CID 164542697
3-[(2-hydroxy-3-methyl-3,4-dihydro-1,2-benzoxaborinin-6-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide
CID 164542780
3-[(8-cyclopropyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide
CID 164542813
3-[(2-hydroxy-3-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide
CID 164542762
1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide
CID 174012995
2-N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine
CID 170626305
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide
CID 174012991
3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide
CID 164800520
3-(hydroxymethyl)-1-(oxan-3-yl)pyrazole-4-carboxamide
CID 175464104
1-[(4S)-4-cyanooxan-3-yl]-3-[(2-hydroxy-3,4,8-trimethyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 164800643
1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide
CID 174013117

Frequently Asked Questions

What is the IUPAC name of 3-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide?
The IUPAC name of 3-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide (CID 164542743) is 3-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide?
The canonical SMILES for 3-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide is NC(=O)c1cn(C2CCCOC2)nc1Nc1cc(Cl)c2c(c1)COB2O.
What is the InChIKey of 3-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide?
The InChIKey is QOSPOEIAHGFYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BClN4O4/c18-13-5-10(4-9-7-26-17(24)14(9)13)20-16-12(15(19)23)6-22(21-16)11-2-1-3-25-8-11/h4-6,11,24H,1-3,7-8H2,(H2,19,23)(H,20,21).
What are the key properties of 3-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide?
3-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide has a molecular weight of 376.61 g/mol, XLogP of 0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 164542743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).