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

C17H17BFN5O4 — CID 164542976

IUPAC1-[(3S,4R)-4-cyanooxan-3-yl]-3-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide
SMILESN#C[C@@H]1CCOC[C@H]1n1cc(C(N)=O)c(Nc2cc(F)c3c(c2)COB3O)n1
InChIInChI=1S/C17H17BFN5O4/c19-13-4-11(3-10-7-28-18(26)15(10)13)22-17-12(16(21)25)6-24(23-17)14-8-27-2-1-9(14)5-20/h3-4,6,9,14,26H,1-2,7-8H2,(H2,21,25)(H,22,23)/t9-,14+/m0/s1
InChIKeyGHPMQCBOHOBTTH-LKFCYVNXSA-N
MW385.16 g/mol
LogP0.18
Rot. Bonds4

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

1-[(3S,4R)-4-cyanooxan-3-yl]-3-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide (PubChem CID 164542976) has the molecular formula C17H17BFN5O4 and a molecular weight of 385.16 g/mol. Its IUPAC name is 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3S,4R)-4-cyanooxan-3-yl]-3-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide
PubChem CID164542976
Molecular FormulaC17H17BFN5O4
Molecular Weight385.16 g/mol
Exact Mass385.14
IUPAC Name1-[(3S,4R)-4-cyanooxan-3-yl]-3-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide
SMILESN#C[C@@H]1CCOC[C@H]1n1cc(C(N)=O)c(Nc2cc(F)c3c(c2)COB3O)n1
InChIInChI=1S/C17H17BFN5O4/c19-13-4-11(3-10-7-28-18(26)15(10)13)22-17-12(16(21)25)6-24(23-17)14-8-27-2-1-9(14)5-20/h3-4,6,9,14,26H,1-2,7-8H2,(H2,21,25)(H,22,23)/t9-,14+/m0/s1
InChIKeyGHPMQCBOHOBTTH-LKFCYVNXSA-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

3-(4-cyanoanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89470642
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide
CID 89470730
3-anilino-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471136
1-[(3R,4S)-4-cyanooxan-3-yl]-3-(3,4-dicyanoanilino)pyrazole-4-carboxamide
CID 137634461
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-(1-methylpyrazol-4-yl)anilino]pyrazole-4-carboxamide
CID 137651256
1-[(3R,4S)-4-cyanooxan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 137658028
1-(4-cyanooxan-3-yl)-3-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide
CID 164542653
3-[(4-Chloro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1-(4-cyanooxan-3-yl)pyrazole-4-carboxamide
CID 164542968
1-(2-cyanocyclopentyl)-3-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide
CID 164800541
1-(2-Cyanocyclopentyl)-3-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 164800561
3-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-(4-cyanooxan-3-yl)pyrazole-4-carboxamide
CID 164800578
1-(4-cyanooxan-3-yl)-3-[(2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 164800632

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide (CID 164542976) is 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide is N#C[C@@H]1CCOC[C@H]1n1cc(C(N)=O)c(Nc2cc(F)c3c(c2)COB3O)n1.
What is the InChIKey of 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide?
The InChIKey is GHPMQCBOHOBTTH-LKFCYVNXSA-N. The full InChI is InChI=1S/C17H17BFN5O4/c19-13-4-11(3-10-7-28-18(26)15(10)13)22-17-12(16(21)25)6-24(23-17)14-8-27-2-1-9(14)5-20/h3-4,6,9,14,26H,1-2,7-8H2,(H2,21,25)(H,22,23)/t9-,14+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide?
1-[(3S,4R)-4-cyanooxan-3-yl]-3-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-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-[(3S,4R)-4-cyanooxan-3-yl]-3-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 164542976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).