3-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide

C17H21BN4O4 — CID 164542640

IUPAC3-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide
SMILESCc1cc(Nc2nn([C@@H]3CCCOC3)cc2C(N)=O)cc2c1B(O)OC2
InChIInChI=1S/C17H21BN4O4/c1-10-5-12(6-11-8-26-18(24)15(10)11)20-17-14(16(19)23)7-22(21-17)13-3-2-4-25-9-13/h5-7,13,24H,2-4,8-9H2,1H3,(H2,19,23)(H,20,21)/t13-/m1/s1
InChIKeyFZVQFRBUHGXDCT-CYBMUJFWSA-N
MW356.19 g/mol
LogP0.60
Rot. Bonds4

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

3-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide (PubChem CID 164542640) has the molecular formula C17H21BN4O4 and a molecular weight of 356.19 g/mol. Its IUPAC name is 3-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide
PubChem CID164542640
Molecular FormulaC17H21BN4O4
Molecular Weight356.19 g/mol
Exact Mass356.17
IUPAC Name3-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide
SMILESCc1cc(Nc2nn([C@@H]3CCCOC3)cc2C(N)=O)cc2c1B(O)OC2
InChIInChI=1S/C17H21BN4O4/c1-10-5-12(6-11-8-26-18(24)15(10)11)20-17-14(16(19)23)7-22(21-17)13-3-2-4-25-9-13/h5-7,13,24H,2-4,8-9H2,1H3,(H2,19,23)(H,20,21)/t13-/m1/s1
InChIKeyFZVQFRBUHGXDCT-CYBMUJFWSA-N
XLogP0.60
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 ≤ 50.60
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-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide
CID 164542743
3-[(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide
CID 164542697
3-[(2-hydroxy-3-methyl-3,4-dihydro-1,2-benzoxaborinin-6-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide
CID 164542780
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
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide
CID 174012991
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-[(2-hydroxy-3,4,8-trimethyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 164800643
3-(hydroxymethyl)-1-(oxan-3-yl)pyrazole-4-carboxamide
CID 175464104
methyl 5-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-methylbenzoate
CID 164800589
3-[(2-hydroxy-4,8-dimethyl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R,4S)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxamide
CID 174013158

Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide (CID 164542640) is 3-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide is Cc1cc(Nc2nn([C@@H]3CCCOC3)cc2C(N)=O)cc2c1B(O)OC2.
What is the InChIKey of 3-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide?
The InChIKey is FZVQFRBUHGXDCT-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21BN4O4/c1-10-5-12(6-11-8-26-18(24)15(10)11)20-17-14(16(19)23)7-22(21-17)13-3-2-4-25-9-13/h5-7,13,24H,2-4,8-9H2,1H3,(H2,19,23)(H,20,21)/t13-/m1/s1.
What are the key properties of 3-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide?
3-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide has a molecular weight of 356.19 g/mol, XLogP of 0.60, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 164542640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).