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

C17H17BFN5O4 — CID 164800520

IUPAC3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide
SMILES[C-]#[N+][C@H]1CCOCC1n1cc(C(N)=O)c(Nc2cc(F)c3c(c2)B(O)OC3)n1
InChIInChI=1S/C17H17BFN5O4/c1-21-14-2-3-27-8-15(14)24-6-10(16(20)25)17(23-24)22-9-4-12-11(13(19)5-9)7-28-18(12)26/h4-6,14-15,26H,2-3,7-8H2,(H2,20,25)(H,22,23)/t14-,15?/m0/s1
InChIKeyHPFHXBSZJKLWNP-MLCCFXAWSA-N
MW385.16 g/mol
LogP0.33
Rot. Bonds4

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

3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide (PubChem CID 164800520) has the molecular formula C17H17BFN5O4 and a molecular weight of 385.16 g/mol. Its IUPAC name is 3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide
PubChem CID164800520
Molecular FormulaC17H17BFN5O4
Molecular Weight385.16 g/mol
Exact Mass385.14
IUPAC Name3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide
SMILES[C-]#[N+][C@H]1CCOCC1n1cc(C(N)=O)c(Nc2cc(F)c3c(c2)B(O)OC3)n1
InChIInChI=1S/C17H17BFN5O4/c1-21-14-2-3-27-8-15(14)24-6-10(16(20)25)17(23-24)22-9-4-12-11(13(19)5-9)7-28-18(12)26/h4-6,14-15,26H,2-3,7-8H2,(H2,20,25)(H,22,23)/t14-,15?/m0/s1
InChIKeyHPFHXBSZJKLWNP-MLCCFXAWSA-N
XLogP0.33
TPSA115.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.16
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[(2-hydroxy-1,2-benzoxaborinin-7-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide
CID 164800646
1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide
CID 174012995
3-amino-1-[(3R,4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide
CID 123626639
1-[(4S)-4-cyanooxan-3-yl]-3-[(2-hydroxy-3,4,8-trimethyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 164800643
3-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide
CID 164542640
1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide
CID 174013117
3-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide
CID 164542743
3-[(2-hydroxy-4,8-dimethyl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R,4S)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxamide
CID 174013158
3-[(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide
CID 164542697
1-[(3R,4R)-4-ethenyloxan-3-yl]-3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 167472814
3-anilino-1-[(3S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471137

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide (CID 164800520) is 3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide is [C-]#[N+][C@H]1CCOCC1n1cc(C(N)=O)c(Nc2cc(F)c3c(c2)B(O)OC3)n1.
What is the InChIKey of 3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide?
The InChIKey is HPFHXBSZJKLWNP-MLCCFXAWSA-N. The full InChI is InChI=1S/C17H17BFN5O4/c1-21-14-2-3-27-8-15(14)24-6-10(16(20)25)17(23-24)22-9-4-12-11(13(19)5-9)7-28-18(12)26/h4-6,14-15,26H,2-3,7-8H2,(H2,20,25)(H,22,23)/t14-,15?/m0/s1.
What are the key properties of 3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide?
3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide has a molecular weight of 385.16 g/mol, XLogP of 0.33, 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-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 164800520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).