5-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)amino]-1H-pyrazole-4-carboxamide;oxane-4-carbonitrile

C19H24BN5O4 — CID 164542719

IUPAC5-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)amino]-1H-pyrazole-4-carboxamide;oxane-4-carbonitrile
SMILESCC1(C)OB(O)c2cc(Nc3[nH]ncc3C(N)=O)ccc21.N#CC1CCOCC1
InChIInChI=1S/C13H15BN4O3.C6H9NO/c1-13(2)9-4-3-7(5-10(9)14(20)21-13)17-12-8(11(15)19)6-16-18-12;7-5-6-1-3-8-4-2-6/h3-6,20H,1-2H3,(H2,15,19)(H2,16,17,18);6H,1-4H2
InChIKeyLQQGLXBMVPGUKR-UHFFFAOYSA-N
MW397.24 g/mol
LogP1.14
Rot. Bonds3

About 5-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)amino]-1H-pyrazole-4-carboxamide;oxane-4-carbonitrile

5-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)amino]-1H-pyrazole-4-carboxamide;oxane-4-carbonitrile (PubChem CID 164542719) has the molecular formula C19H24BN5O4 and a molecular weight of 397.24 g/mol. Its IUPAC name is 5-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)amino]-1H-pyrazole-4-carboxamide;oxane-4-carbonitrile.

Molecular Properties

Compound Name5-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)amino]-1H-pyrazole-4-carboxamide;oxane-4-carbonitrile
PubChem CID164542719
Molecular FormulaC19H24BN5O4
Molecular Weight397.24 g/mol
Exact Mass397.19
IUPAC Name5-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)amino]-1H-pyrazole-4-carboxamide;oxane-4-carbonitrile
SMILESCC1(C)OB(O)c2cc(Nc3[nH]ncc3C(N)=O)ccc21.N#CC1CCOCC1
InChIInChI=1S/C13H15BN4O3.C6H9NO/c1-13(2)9-4-3-7(5-10(9)14(20)21-13)17-12-8(11(15)19)6-16-18-12;7-5-6-1-3-8-4-2-6/h3-6,20H,1-2H3,(H2,15,19)(H2,16,17,18);6H,1-4H2
InChIKeyLQQGLXBMVPGUKR-UHFFFAOYSA-N
XLogP1.14
TPSA146.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.24
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1H-pyrazole-4-carboxamide;oxane-4-carbonitrile
CID 164542994
N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)acetamide
CID 67359958
5-(3,4-dichloroanilino)-1H-pyrazole-4-carboxamide
CID 123557222
2,3,4,5,6-pentafluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide
CID 87369863
1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide
CID 174012995
2-chloro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-5-nitrobenzamide
CID 70792656
5-[4-(trifluoromethylsulfonyl)anilino]-1H-pyrazole-4-carboxamide
CID 89473446
5-[(2-fluoro-4-pyridinyl)amino]-1H-pyrazole-4-carboxamide
CID 89464494
5-(4-cyanoanilino)-N-(4-cyanooxan-3-yl)-1H-pyrazole-4-carboxamide
CID 123285570
N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3,5-bis(trifluoromethyl)benzamide
CID 87369699
methyl 4-[[4-carbamoyl-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 174013027
cis-(1R,2R)-2-[[2-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]cyclohexane-1-carbonitrile;hydrochloride
CID 170626260

Frequently Asked Questions

What is the IUPAC name of 5-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)amino]-1H-pyrazole-4-carboxamide;oxane-4-carbonitrile?
The IUPAC name of 5-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)amino]-1H-pyrazole-4-carboxamide;oxane-4-carbonitrile (CID 164542719) is 5-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)amino]-1H-pyrazole-4-carboxamide;oxane-4-carbonitrile.
What is the SMILES notation for 5-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)amino]-1H-pyrazole-4-carboxamide;oxane-4-carbonitrile?
The canonical SMILES for 5-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)amino]-1H-pyrazole-4-carboxamide;oxane-4-carbonitrile is CC1(C)OB(O)c2cc(Nc3[nH]ncc3C(N)=O)ccc21.N#CC1CCOCC1.
What is the InChIKey of 5-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)amino]-1H-pyrazole-4-carboxamide;oxane-4-carbonitrile?
The InChIKey is LQQGLXBMVPGUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BN4O3.C6H9NO/c1-13(2)9-4-3-7(5-10(9)14(20)21-13)17-12-8(11(15)19)6-16-18-12;7-5-6-1-3-8-4-2-6/h3-6,20H,1-2H3,(H2,15,19)(H2,16,17,18);6H,1-4H2.
What are the key properties of 5-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)amino]-1H-pyrazole-4-carboxamide;oxane-4-carbonitrile?
5-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)amino]-1H-pyrazole-4-carboxamide;oxane-4-carbonitrile has a molecular weight of 397.24 g/mol, XLogP of 1.14, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)amino]-1H-pyrazole-4-carboxamide;oxane-4-carbonitrile is sourced from PubChem (CID 164542719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).