3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide

C16H18BFN4O4 — CID 164542784

IUPAC3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide
SMILESNC(=O)c1cn(C2CCCOC2)nc1Nc1cc(F)c2c(c1)B(O)OC2
InChIInChI=1S/C16H18BFN4O4/c18-14-5-9(4-13-12(14)8-26-17(13)24)20-16-11(15(19)23)6-22(21-16)10-2-1-3-25-7-10/h4-6,10,24H,1-3,7-8H2,(H2,19,23)(H,20,21)
InChIKeyXIDKLXACADPEMB-UHFFFAOYSA-N
MW360.15 g/mol
LogP0.43
Rot. Bonds4

About 3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide

3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide (PubChem CID 164542784) has the molecular formula C16H18BFN4O4 and a molecular weight of 360.15 g/mol. Its IUPAC name is 3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide
PubChem CID164542784
Molecular FormulaC16H18BFN4O4
Molecular Weight360.15 g/mol
Exact Mass360.14
IUPAC Name3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide
SMILESNC(=O)c1cn(C2CCCOC2)nc1Nc1cc(F)c2c(c1)B(O)OC2
InChIInChI=1S/C16H18BFN4O4/c18-14-5-9(4-13-12(14)8-26-17(13)24)20-16-11(15(19)23)6-22(21-16)10-2-1-3-25-7-10/h4-6,10,24H,1-3,7-8H2,(H2,19,23)(H,20,21)
InChIKeyXIDKLXACADPEMB-UHFFFAOYSA-N
XLogP0.43
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.15
LogP ≤ 50.43
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

1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide
CID 89470730
1-(4-cyanooxan-3-yl)-3-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide
CID 164542653
1-(2-cyanocyclopentyl)-3-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide
CID 164800541
3-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-(4-cyanooxan-3-yl)pyrazole-4-carboxamide
CID 164800578
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide
CID 71506860
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide
CID 89470729
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-[(2S)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide
CID 89470850
1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(2-methoxypropan-2-yl)anilino]pyrazole-4-carboxamide
CID 90348952
5-amino-1-(4-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 73442097
1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide
CID 89470722
1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide
CID 89470726
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-(2-methoxypropan-2-yl)anilino]pyrazole-4-carboxamide
CID 89470733

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide?
The IUPAC name of 3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide (CID 164542784) is 3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide?
The canonical SMILES for 3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide is NC(=O)c1cn(C2CCCOC2)nc1Nc1cc(F)c2c(c1)B(O)OC2.
What is the InChIKey of 3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide?
The InChIKey is XIDKLXACADPEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BFN4O4/c18-14-5-9(4-13-12(14)8-26-17(13)24)20-16-11(15(19)23)6-22(21-16)10-2-1-3-25-7-10/h4-6,10,24H,1-3,7-8H2,(H2,19,23)(H,20,21).
What are the key properties of 3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide?
3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide has a molecular weight of 360.15 g/mol, XLogP of 0.43, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 164542784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).