3-[(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide

C17H21BN4O4 — CID 164542697

IUPAC3-[(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide
SMILESNC(=O)c1cn([C@@H]2CCCOC2)nc1Nc1ccc2c(c1)CCOB2O
InChIInChI=1S/C17H21BN4O4/c19-16(23)14-9-22(13-2-1-6-25-10-13)21-17(14)20-12-3-4-15-11(8-12)5-7-26-18(15)24/h3-4,8-9,13,24H,1-2,5-7,10H2,(H2,19,23)(H,20,21)/t13-/m1/s1
InChIKeyUQBDDESVWKZHBN-CYBMUJFWSA-N
MW356.19 g/mol
LogP0.34
Rot. Bonds4

About 3-[(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide

3-[(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide (PubChem CID 164542697) has the molecular formula C17H21BN4O4 and a molecular weight of 356.19 g/mol. Its IUPAC name is 3-[(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide
PubChem CID164542697
Molecular FormulaC17H21BN4O4
Molecular Weight356.19 g/mol
Exact Mass356.17
IUPAC Name3-[(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide
SMILESNC(=O)c1cn([C@@H]2CCCOC2)nc1Nc1ccc2c(c1)CCOB2O
InChIInChI=1S/C17H21BN4O4/c19-16(23)14-9-22(13-2-1-6-25-10-13)21-17(14)20-12-3-4-15-11(8-12)5-7-26-18(15)24/h3-4,8-9,13,24H,1-2,5-7,10H2,(H2,19,23)(H,20,21)/t13-/m1/s1
InChIKeyUQBDDESVWKZHBN-CYBMUJFWSA-N
XLogP0.34
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.19
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide
CID 164542640
3-[(2-hydroxy-3-methyl-3,4-dihydro-1,2-benzoxaborinin-6-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide
CID 164542780
3-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide
CID 164542743
3-[(2-hydroxy-3-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide
CID 164542762
3-[(8-cyclopropyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide
CID 164542813
1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide
CID 174012995
3-(hydroxymethyl)-1-(oxan-3-yl)pyrazole-4-carboxamide
CID 175464104
1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide
CID 174013117
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide
CID 174012991
CID 164542967
CID 164542967
3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide
CID 164800520
methyl 2-[4-[(4-carbamoyl-1-cyclohexylpyrazol-3-yl)amino]phenyl]acetate
CID 144556423

Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-[(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide (CID 164542697) is 3-[(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide is NC(=O)c1cn([C@@H]2CCCOC2)nc1Nc1ccc2c(c1)CCOB2O.
What is the InChIKey of 3-[(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide?
The InChIKey is UQBDDESVWKZHBN-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21BN4O4/c19-16(23)14-9-22(13-2-1-6-25-10-13)21-17(14)20-12-3-4-15-11(8-12)5-7-26-18(15)24/h3-4,8-9,13,24H,1-2,5-7,10H2,(H2,19,23)(H,20,21)/t13-/m1/s1.
What are the key properties of 3-[(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide?
3-[(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide has a molecular weight of 356.19 g/mol, XLogP of 0.34, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 164542697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).