1-(4-cyanooxan-3-yl)-3-[[2-hydroxy-8-(trifluoromethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide

C19H17BF3N5O4 — CID 164542781

IUPAC1-(4-cyanooxan-3-yl)-3-[[2-hydroxy-8-(trifluoromethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide
SMILESN#CC1CCOCC1n1cc(C(N)=O)c(Nc2cc3c(c(C(F)(F)F)c2)OB(O)C=C3)n1
InChIInChI=1S/C19H17BF3N5O4/c21-19(22,23)14-6-12(5-10-1-3-20(30)32-16(10)14)26-18-13(17(25)29)8-28(27-18)15-9-31-4-2-11(15)7-24/h1,3,5-6,8,11,15,30H,2,4,9H2,(H2,25,29)(H,26,27)
InChIKeyIUTAZUWASPSQFB-UHFFFAOYSA-N
MW447.18 g/mol
LogP2.27
Rot. Bonds4

About 1-(4-cyanooxan-3-yl)-3-[[2-hydroxy-8-(trifluoromethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide

1-(4-cyanooxan-3-yl)-3-[[2-hydroxy-8-(trifluoromethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide (PubChem CID 164542781) has the molecular formula C19H17BF3N5O4 and a molecular weight of 447.18 g/mol. Its IUPAC name is 1-(4-cyanooxan-3-yl)-3-[[2-hydroxy-8-(trifluoromethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-cyanooxan-3-yl)-3-[[2-hydroxy-8-(trifluoromethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide
PubChem CID164542781
Molecular FormulaC19H17BF3N5O4
Molecular Weight447.18 g/mol
Exact Mass447.13
IUPAC Name1-(4-cyanooxan-3-yl)-3-[[2-hydroxy-8-(trifluoromethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide
SMILESN#CC1CCOCC1n1cc(C(N)=O)c(Nc2cc3c(c(C(F)(F)F)c2)OB(O)C=C3)n1
InChIInChI=1S/C19H17BF3N5O4/c21-19(22,23)14-6-12(5-10-1-3-20(30)32-16(10)14)26-18-13(17(25)29)8-28(27-18)15-9-31-4-2-11(15)7-24/h1,3,5-6,8,11,15,30H,2,4,9H2,(H2,25,29)(H,26,27)
InChIKeyIUTAZUWASPSQFB-UHFFFAOYSA-N
XLogP2.27
TPSA135.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.18
LogP ≤ 52.27
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,4S)-4-cyanooxan-3-yl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide
CID 89470730
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-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide
CID 71506860
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide
CID 89470729
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 89470735
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-[(2S)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide
CID 89470850
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanooxan-3-yl)-3-[[2-hydroxy-8-(trifluoromethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide?
The IUPAC name of 1-(4-cyanooxan-3-yl)-3-[[2-hydroxy-8-(trifluoromethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide (CID 164542781) is 1-(4-cyanooxan-3-yl)-3-[[2-hydroxy-8-(trifluoromethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-cyanooxan-3-yl)-3-[[2-hydroxy-8-(trifluoromethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-cyanooxan-3-yl)-3-[[2-hydroxy-8-(trifluoromethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide is N#CC1CCOCC1n1cc(C(N)=O)c(Nc2cc3c(c(C(F)(F)F)c2)OB(O)C=C3)n1.
What is the InChIKey of 1-(4-cyanooxan-3-yl)-3-[[2-hydroxy-8-(trifluoromethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide?
The InChIKey is IUTAZUWASPSQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BF3N5O4/c21-19(22,23)14-6-12(5-10-1-3-20(30)32-16(10)14)26-18-13(17(25)29)8-28(27-18)15-9-31-4-2-11(15)7-24/h1,3,5-6,8,11,15,30H,2,4,9H2,(H2,25,29)(H,26,27).
What are the key properties of 1-(4-cyanooxan-3-yl)-3-[[2-hydroxy-8-(trifluoromethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide?
1-(4-cyanooxan-3-yl)-3-[[2-hydroxy-8-(trifluoromethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide has a molecular weight of 447.18 g/mol, XLogP of 2.27, 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-[[2-hydroxy-8-(trifluoromethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide is sourced from PubChem (CID 164542781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).