1-(4-cyanooxan-3-yl)-3-[(5-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide

C18H17BFN5O4 — CID 164542850

IUPAC1-(4-cyanooxan-3-yl)-3-[(5-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
SMILESN#CC1CCOCC1n1cc(C(N)=O)c(Nc2ccc3c(c2F)C=CB(O)O3)n1
InChIInChI=1S/C18H17BFN5O4/c20-16-11-3-5-19(27)29-15(11)2-1-13(16)23-18-12(17(22)26)8-25(24-18)14-9-28-6-4-10(14)7-21/h1-3,5,8,10,14,27H,4,6,9H2,(H2,22,26)(H,23,24)
InChIKeyHRUDNDKMJLDTFP-UHFFFAOYSA-N
MW397.18 g/mol
LogP1.39
Rot. Bonds4

About 1-(4-cyanooxan-3-yl)-3-[(5-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide

1-(4-cyanooxan-3-yl)-3-[(5-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide (PubChem CID 164542850) has the molecular formula C18H17BFN5O4 and a molecular weight of 397.18 g/mol. Its IUPAC name is 1-(4-cyanooxan-3-yl)-3-[(5-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-cyanooxan-3-yl)-3-[(5-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
PubChem CID164542850
Molecular FormulaC18H17BFN5O4
Molecular Weight397.18 g/mol
Exact Mass397.14
IUPAC Name1-(4-cyanooxan-3-yl)-3-[(5-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
SMILESN#CC1CCOCC1n1cc(C(N)=O)c(Nc2ccc3c(c2F)C=CB(O)O3)n1
InChIInChI=1S/C18H17BFN5O4/c20-16-11-3-5-19(27)29-15(11)2-1-13(16)23-18-12(17(22)26)8-25(24-18)14-9-28-6-4-10(14)7-21/h1-3,5,8,10,14,27H,4,6,9H2,(H2,22,26)(H,23,24)
InChIKeyHRUDNDKMJLDTFP-UHFFFAOYSA-N
XLogP1.39
TPSA135.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.18
LogP ≤ 51.39
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-cyano-3-methoxyanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 135125189
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide
CID 137660124
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-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 164800561
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
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 89470735
1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide
CID 90367221
1-(4-Cyanooxan-3-yl)-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 71535910
1-(2-Cyanocyclohexyl)-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide
CID 89464401
1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 90343574
1-[(3R,4S)-4-methyloxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 129199327

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanooxan-3-yl)-3-[(5-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-(4-cyanooxan-3-yl)-3-[(5-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide (CID 164542850) is 1-(4-cyanooxan-3-yl)-3-[(5-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-cyanooxan-3-yl)-3-[(5-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-cyanooxan-3-yl)-3-[(5-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide is N#CC1CCOCC1n1cc(C(N)=O)c(Nc2ccc3c(c2F)C=CB(O)O3)n1.
What is the InChIKey of 1-(4-cyanooxan-3-yl)-3-[(5-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?
The InChIKey is HRUDNDKMJLDTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BFN5O4/c20-16-11-3-5-19(27)29-15(11)2-1-13(16)23-18-12(17(22)26)8-25(24-18)14-9-28-6-4-10(14)7-21/h1-3,5,8,10,14,27H,4,6,9H2,(H2,22,26)(H,23,24).
What are the key properties of 1-(4-cyanooxan-3-yl)-3-[(5-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?
1-(4-cyanooxan-3-yl)-3-[(5-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide has a molecular weight of 397.18 g/mol, XLogP of 1.39, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanooxan-3-yl)-3-[(5-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 164542850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).