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

C18H17BClN5O4 — CID 164542968

IUPAC3-[(4-chloro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1-(4-cyanooxan-3-yl)pyrazole-4-carboxamide
SMILESN#CC1CCOCC1n1cc(C(N)=O)c(Nc2ccc3c(c2)C(Cl)=CB(O)O3)n1
InChIInChI=1S/C18H17BClN5O4/c20-14-6-19(27)29-16-2-1-11(5-12(14)16)23-18-13(17(22)26)8-25(24-18)15-9-28-4-3-10(15)7-21/h1-2,5-6,8,10,15,27H,3-4,9H2,(H2,22,26)(H,23,24)
InChIKeyXCDAKHWMORDIRU-UHFFFAOYSA-N
MW413.63 g/mol
LogP1.82
Rot. Bonds4

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

3-[(4-chloro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1-(4-cyanooxan-3-yl)pyrazole-4-carboxamide (PubChem CID 164542968) has the molecular formula C18H17BClN5O4 and a molecular weight of 413.63 g/mol. Its IUPAC name is 3-[(4-chloro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1-(4-cyanooxan-3-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(4-chloro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1-(4-cyanooxan-3-yl)pyrazole-4-carboxamide
PubChem CID164542968
Molecular FormulaC18H17BClN5O4
Molecular Weight413.63 g/mol
Exact Mass413.11
IUPAC Name3-[(4-chloro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1-(4-cyanooxan-3-yl)pyrazole-4-carboxamide
SMILESN#CC1CCOCC1n1cc(C(N)=O)c(Nc2ccc3c(c2)C(Cl)=CB(O)O3)n1
InChIInChI=1S/C18H17BClN5O4/c20-14-6-19(27)29-16-2-1-11(5-12(14)16)23-18-13(17(22)26)8-25(24-18)15-9-28-4-3-10(15)7-21/h1-2,5-6,8,10,15,27H,3-4,9H2,(H2,22,26)(H,23,24)
InChIKeyXCDAKHWMORDIRU-UHFFFAOYSA-N
XLogP1.82
TPSA135.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.63
LogP ≤ 51.82
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-(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
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
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 89470735
1-(4-Cyanooxan-3-yl)-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 71535910
1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 90343574
1-[(3R)-4-cyanooxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 146229280
1-[(3S,4R)-4-cyanooxan-3-yl]-3-[[2-hydroxy-8-(trifluoromethoxy)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide
CID 164542660
3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]-1-[(2S)-2-methylcyclopentyl]pyrazole-4-carboxamide
CID 164542756
1-(4-Cyanooxan-3-yl)-3-[[2-hydroxy-8-(trifluoromethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide
CID 164542781

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1-(4-cyanooxan-3-yl)pyrazole-4-carboxamide?
The IUPAC name of 3-[(4-chloro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1-(4-cyanooxan-3-yl)pyrazole-4-carboxamide (CID 164542968) is 3-[(4-chloro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1-(4-cyanooxan-3-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(4-chloro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1-(4-cyanooxan-3-yl)pyrazole-4-carboxamide?
The canonical SMILES for 3-[(4-chloro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1-(4-cyanooxan-3-yl)pyrazole-4-carboxamide is N#CC1CCOCC1n1cc(C(N)=O)c(Nc2ccc3c(c2)C(Cl)=CB(O)O3)n1.
What is the InChIKey of 3-[(4-chloro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1-(4-cyanooxan-3-yl)pyrazole-4-carboxamide?
The InChIKey is XCDAKHWMORDIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BClN5O4/c20-14-6-19(27)29-16-2-1-11(5-12(14)16)23-18-13(17(22)26)8-25(24-18)15-9-28-4-3-10(15)7-21/h1-2,5-6,8,10,15,27H,3-4,9H2,(H2,22,26)(H,23,24).
What are the key properties of 3-[(4-chloro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1-(4-cyanooxan-3-yl)pyrazole-4-carboxamide?
3-[(4-chloro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1-(4-cyanooxan-3-yl)pyrazole-4-carboxamide has a molecular weight of 413.63 g/mol, XLogP of 1.82, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1-(4-cyanooxan-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 164542968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).