1-[(3S,4R)-4-cyanooxan-3-yl]-3-[(7-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide

C18H17BFN5O4 — CID 164542851

IUPAC1-[(3S,4R)-4-cyanooxan-3-yl]-3-[(7-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
SMILESN#C[C@@H]1CCOC[C@H]1n1cc(C(N)=O)c(Nc2cc3c(cc2F)OB(O)C=C3)n1
InChIInChI=1S/C18H17BFN5O4/c20-13-6-16-10(1-3-19(27)29-16)5-14(13)23-18-12(17(22)26)8-25(24-18)15-9-28-4-2-11(15)7-21/h1,3,5-6,8,11,15,27H,2,4,9H2,(H2,22,26)(H,23,24)/t11-,15+/m0/s1
InChIKeyFYQJVKYCLJVANM-XHDPSFHLSA-N
MW397.18 g/mol
LogP1.39
Rot. Bonds4

About 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[(7-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide

1-[(3S,4R)-4-cyanooxan-3-yl]-3-[(7-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide (PubChem CID 164542851) has the molecular formula C18H17BFN5O4 and a molecular weight of 397.18 g/mol. Its IUPAC name is 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[(7-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3S,4R)-4-cyanooxan-3-yl]-3-[(7-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
PubChem CID164542851
Molecular FormulaC18H17BFN5O4
Molecular Weight397.18 g/mol
Exact Mass397.14
IUPAC Name1-[(3S,4R)-4-cyanooxan-3-yl]-3-[(7-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
SMILESN#C[C@@H]1CCOC[C@H]1n1cc(C(N)=O)c(Nc2cc3c(cc2F)OB(O)C=C3)n1
InChIInChI=1S/C18H17BFN5O4/c20-13-6-16-10(1-3-19(27)29-16)5-14(13)23-18-12(17(22)26)8-25(24-18)15-9-28-4-2-11(15)7-21/h1,3,5-6,8,11,15,27H,2,4,9H2,(H2,22,26)(H,23,24)/t11-,15+/m0/s1
InChIKeyFYQJVKYCLJVANM-XHDPSFHLSA-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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Launch Full Analysis

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-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 90367224
1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide
CID 90367266
1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide
CID 90367273
1-(4-Cyanooxan-3-yl)-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 71535910

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[(7-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[(7-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide (CID 164542851) is 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[(7-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[(7-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[(7-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide is N#C[C@@H]1CCOC[C@H]1n1cc(C(N)=O)c(Nc2cc3c(cc2F)OB(O)C=C3)n1.
What is the InChIKey of 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[(7-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?
The InChIKey is FYQJVKYCLJVANM-XHDPSFHLSA-N. The full InChI is InChI=1S/C18H17BFN5O4/c20-13-6-16-10(1-3-19(27)29-16)5-14(13)23-18-12(17(22)26)8-25(24-18)15-9-28-4-2-11(15)7-21/h1,3,5-6,8,11,15,27H,2,4,9H2,(H2,22,26)(H,23,24)/t11-,15+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[(7-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?
1-[(3S,4R)-4-cyanooxan-3-yl]-3-[(7-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-[(3S,4R)-4-cyanooxan-3-yl]-3-[(7-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 164542851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).