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

C17H17BClN5O4 — CID 164800578

IUPAC3-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-(4-cyanooxan-3-yl)pyrazole-4-carboxamide
SMILESN#CC1CCOCC1n1cc(C(N)=O)c(Nc2cc(Cl)c3c(c2)COB3O)n1
InChIInChI=1S/C17H17BClN5O4/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)
InChIKeyVRDWLDXWPGUQLN-UHFFFAOYSA-N
MW401.62 g/mol
LogP0.70
Rot. Bonds4

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

3-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-(4-cyanooxan-3-yl)pyrazole-4-carboxamide (PubChem CID 164800578) has the molecular formula C17H17BClN5O4 and a molecular weight of 401.62 g/mol. Its IUPAC name is 3-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-(4-cyanooxan-3-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-(4-cyanooxan-3-yl)pyrazole-4-carboxamide
PubChem CID164800578
Molecular FormulaC17H17BClN5O4
Molecular Weight401.62 g/mol
Exact Mass401.11
IUPAC Name3-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-(4-cyanooxan-3-yl)pyrazole-4-carboxamide
SMILESN#CC1CCOCC1n1cc(C(N)=O)c(Nc2cc(Cl)c3c(c2)COB3O)n1
InChIInChI=1S/C17H17BClN5O4/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)
InChIKeyVRDWLDXWPGUQLN-UHFFFAOYSA-N
XLogP0.70
TPSA135.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.62
LogP ≤ 50.70
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-chloroanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471114
3-(3-chloro-4-cyanoanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 137642404
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
3-(4-chloroanilino)-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 90343564
3-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-[[(4S)-4-methyloxan-3-yl]methyl]pyrazole-4-carboxamide
CID 164542689
1-[(3S,4R)-4-cyanooxan-3-yl]-3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide
CID 164542763
3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide
CID 164542784
1-[(3S,4R)-4-cyanooxan-3-yl]-3-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide
CID 164542976
3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide
CID 164800520
1-[(4S)-4-cyanooxan-3-yl]-3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide
CID 164800591

Frequently Asked Questions

What is the IUPAC name of 3-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-(4-cyanooxan-3-yl)pyrazole-4-carboxamide?
The IUPAC name of 3-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-(4-cyanooxan-3-yl)pyrazole-4-carboxamide (CID 164800578) is 3-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-(4-cyanooxan-3-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-(4-cyanooxan-3-yl)pyrazole-4-carboxamide?
The canonical SMILES for 3-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-(4-cyanooxan-3-yl)pyrazole-4-carboxamide is N#CC1CCOCC1n1cc(C(N)=O)c(Nc2cc(Cl)c3c(c2)COB3O)n1.
What is the InChIKey of 3-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-(4-cyanooxan-3-yl)pyrazole-4-carboxamide?
The InChIKey is VRDWLDXWPGUQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BClN5O4/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).
What are the key properties of 3-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-(4-cyanooxan-3-yl)pyrazole-4-carboxamide?
3-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-(4-cyanooxan-3-yl)pyrazole-4-carboxamide has a molecular weight of 401.62 g/mol, XLogP of 0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-(4-cyanooxan-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 164800578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).