3-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-[[(4S)-4-methyloxan-3-yl]methyl]pyrazole-4-carboxamide

C18H22BFN4O4 — CID 164542689

IUPAC3-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-[[(4S)-4-methyloxan-3-yl]methyl]pyrazole-4-carboxamide
SMILESC[C@H]1CCOCC1Cn1cc(C(N)=O)c(Nc2cc(F)c3c(c2)COB3O)n1
InChIInChI=1S/C18H22BFN4O4/c1-10-2-3-27-8-12(10)6-24-7-14(17(21)25)18(23-24)22-13-4-11-9-28-19(26)16(11)15(20)5-13/h4-5,7,10,12,26H,2-3,6,8-9H2,1H3,(H2,21,25)(H,22,23)/t10-,12?/m0/s1
InChIKeyDYKLNXOZQKGHRH-NUHJPDEHSA-N
MW388.21 g/mol
LogP0.75
Rot. Bonds5

About 3-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-[[(4S)-4-methyloxan-3-yl]methyl]pyrazole-4-carboxamide

3-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-[[(4S)-4-methyloxan-3-yl]methyl]pyrazole-4-carboxamide (PubChem CID 164542689) has the molecular formula C18H22BFN4O4 and a molecular weight of 388.21 g/mol. Its IUPAC name is 3-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-[[(4S)-4-methyloxan-3-yl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-[[(4S)-4-methyloxan-3-yl]methyl]pyrazole-4-carboxamide
PubChem CID164542689
Molecular FormulaC18H22BFN4O4
Molecular Weight388.21 g/mol
Exact Mass388.17
IUPAC Name3-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-[[(4S)-4-methyloxan-3-yl]methyl]pyrazole-4-carboxamide
SMILESC[C@H]1CCOCC1Cn1cc(C(N)=O)c(Nc2cc(F)c3c(c2)COB3O)n1
InChIInChI=1S/C18H22BFN4O4/c1-10-2-3-27-8-12(10)6-24-7-14(17(21)25)18(23-24)22-13-4-11-9-28-19(26)16(11)15(20)5-13/h4-5,7,10,12,26H,2-3,6,8-9H2,1H3,(H2,21,25)(H,22,23)/t10-,12?/m0/s1
InChIKeyDYKLNXOZQKGHRH-NUHJPDEHSA-N
XLogP0.75
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 50.75
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-(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
3-[4-[(2S)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxamide
CID 129199324
1-[(3R,4S)-4-methyloxan-3-yl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide
CID 129199447
1-[(3R,4S)-4-methyloxan-3-yl]-3-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide
CID 129199461
4-Fluoro-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-3,5,7(22),14(21),15,18-hexaen-13-one
CID 155692183
5-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1H-pyrazole-4-carboxamide
CID 164542745
3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]-1-[(2S)-2-methylcyclopentyl]pyrazole-4-carboxamide
CID 164542756
1-[(3S,4R)-4-cyanooxan-3-yl]-3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide
CID 164542763
3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide
CID 164542784
1-[(3S,4R)-4-cyanooxan-3-yl]-3-[(8-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 164542800

Frequently Asked Questions

What is the IUPAC name of 3-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-[[(4S)-4-methyloxan-3-yl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 3-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-[[(4S)-4-methyloxan-3-yl]methyl]pyrazole-4-carboxamide (CID 164542689) is 3-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-[[(4S)-4-methyloxan-3-yl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-[[(4S)-4-methyloxan-3-yl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-[[(4S)-4-methyloxan-3-yl]methyl]pyrazole-4-carboxamide is C[C@H]1CCOCC1Cn1cc(C(N)=O)c(Nc2cc(F)c3c(c2)COB3O)n1.
What is the InChIKey of 3-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-[[(4S)-4-methyloxan-3-yl]methyl]pyrazole-4-carboxamide?
The InChIKey is DYKLNXOZQKGHRH-NUHJPDEHSA-N. The full InChI is InChI=1S/C18H22BFN4O4/c1-10-2-3-27-8-12(10)6-24-7-14(17(21)25)18(23-24)22-13-4-11-9-28-19(26)16(11)15(20)5-13/h4-5,7,10,12,26H,2-3,6,8-9H2,1H3,(H2,21,25)(H,22,23)/t10-,12?/m0/s1.
What are the key properties of 3-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-[[(4S)-4-methyloxan-3-yl]methyl]pyrazole-4-carboxamide?
3-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-[[(4S)-4-methyloxan-3-yl]methyl]pyrazole-4-carboxamide has a molecular weight of 388.21 g/mol, XLogP of 0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-[[(4S)-4-methyloxan-3-yl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 164542689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).