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

C17H17BFN5O4 — CID 174012991

IUPAC1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide
SMILESN#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2cc(F)c3c(c2)B(O)OC3)n1
InChIInChI=1S/C17H17BFN5O4/c19-14-4-10(3-13-12(14)7-28-18(13)26)22-17-11(16(21)25)6-24(23-17)15-8-27-2-1-9(15)5-20/h3-4,6,9,15,26H,1-2,7-8H2,(H2,21,25)(H,22,23)/t9-,15+/m1/s1
InChIKeyDVEBEGSPYSFWRG-PSLIRLAXSA-N
MW385.16 g/mol
LogP0.18
Rot. Bonds4

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

1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide (PubChem CID 174012991) has the molecular formula C17H17BFN5O4 and a molecular weight of 385.16 g/mol. Its IUPAC name is 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide
PubChem CID174012991
Molecular FormulaC17H17BFN5O4
Molecular Weight385.16 g/mol
Exact Mass385.14
IUPAC Name1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide
SMILESN#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2cc(F)c3c(c2)B(O)OC3)n1
InChIInChI=1S/C17H17BFN5O4/c19-14-4-10(3-13-12(14)7-28-18(13)26)22-17-11(16(21)25)6-24(23-17)15-8-27-2-1-9(15)5-20/h3-4,6,9,15,26H,1-2,7-8H2,(H2,21,25)(H,22,23)/t9-,15+/m1/s1
InChIKeyDVEBEGSPYSFWRG-PSLIRLAXSA-N
XLogP0.18
TPSA135.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.16
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide
CID 174012995
3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide
CID 164800520
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
3-anilino-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471136
3-anilino-1-[(3S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471137
1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(dimethylcarbamoyl)anilino]pyrazole-4-carboxamide
CID 90343371
methyl 4-[[4-carbamoyl-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 174013027
methyl 5-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-methylbenzoate
CID 164800589
1-(4-cyanooxan-3-yl)-3-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 174013056
1-[(4S)-4-cyanooxan-3-yl]-3-[[2-hydroxy-3-(2-hydroxyethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide
CID 164542770
CID 164542945
CID 164542945

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide (CID 174012991) is 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide is N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2cc(F)c3c(c2)B(O)OC3)n1.
What is the InChIKey of 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide?
The InChIKey is DVEBEGSPYSFWRG-PSLIRLAXSA-N. The full InChI is InChI=1S/C17H17BFN5O4/c19-14-4-10(3-13-12(14)7-28-18(13)26)22-17-11(16(21)25)6-24(23-17)15-8-27-2-1-9(15)5-20/h3-4,6,9,15,26H,1-2,7-8H2,(H2,21,25)(H,22,23)/t9-,15+/m1/s1.
What are the key properties of 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide?
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide has a molecular weight of 385.16 g/mol, XLogP of 0.18, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 174012991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).