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

C20H25BN4O4 — CID 164542762

IUPAC3-[(2-hydroxy-3-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide
SMILESCC(C)C1=Cc2cc(Nc3nn([C@@H]4CCCOC4)cc3C(N)=O)ccc2OB1O
InChIInChI=1S/C20H25BN4O4/c1-12(2)17-9-13-8-14(5-6-18(13)29-21(17)27)23-20-16(19(22)26)10-25(24-20)15-4-3-7-28-11-15/h5-6,8-10,12,15,27H,3-4,7,11H2,1-2H3,(H2,22,26)(H,23,24)/t15-/m1/s1
InChIKeyBAQJAIKPNZQOLI-OAHLLOKOSA-N
MW396.26 g/mol
LogP2.53
Rot. Bonds5

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

3-[(2-hydroxy-3-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide (PubChem CID 164542762) has the molecular formula C20H25BN4O4 and a molecular weight of 396.26 g/mol. Its IUPAC name is 3-[(2-hydroxy-3-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(2-hydroxy-3-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide
PubChem CID164542762
Molecular FormulaC20H25BN4O4
Molecular Weight396.26 g/mol
Exact Mass396.20
IUPAC Name3-[(2-hydroxy-3-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide
SMILESCC(C)C1=Cc2cc(Nc3nn([C@@H]4CCCOC4)cc3C(N)=O)ccc2OB1O
InChIInChI=1S/C20H25BN4O4/c1-12(2)17-9-13-8-14(5-6-18(13)29-21(17)27)23-20-16(19(22)26)10-25(24-20)15-4-3-7-28-11-15/h5-6,8-10,12,15,27H,3-4,7,11H2,1-2H3,(H2,22,26)(H,23,24)/t15-/m1/s1
InChIKeyBAQJAIKPNZQOLI-OAHLLOKOSA-N
XLogP2.53
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.26
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(2-hydroxy-3-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1S,2S)-2-cyanocyclopentyl]-3-[(2-hydroxy-3-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 174013122
3-[(2-hydroxy-3-methyl-3,4-dihydro-1,2-benzoxaborinin-6-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide
CID 164542780
3-[(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide
CID 164542697
3-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide
CID 164542640
3-[(8-cyclopropyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide
CID 164542813
3-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide
CID 164542743
1-(4-cyanooxan-3-yl)-3-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 174013056
1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide
CID 174013117
1-cyclohexyl-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrazole-4-carboxamide
CID 130284308
3-[(2-hydroxy-1,2-benzoxaborinin-7-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide
CID 164800646
3-(hydroxymethyl)-1-(oxan-3-yl)pyrazole-4-carboxamide
CID 175464104
CID 164542945
CID 164542945

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-3-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-[(2-hydroxy-3-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide (CID 164542762) is 3-[(2-hydroxy-3-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(2-hydroxy-3-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[(2-hydroxy-3-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide is CC(C)C1=Cc2cc(Nc3nn([C@@H]4CCCOC4)cc3C(N)=O)ccc2OB1O.
What is the InChIKey of 3-[(2-hydroxy-3-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide?
The InChIKey is BAQJAIKPNZQOLI-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H25BN4O4/c1-12(2)17-9-13-8-14(5-6-18(13)29-21(17)27)23-20-16(19(22)26)10-25(24-20)15-4-3-7-28-11-15/h5-6,8-10,12,15,27H,3-4,7,11H2,1-2H3,(H2,22,26)(H,23,24)/t15-/m1/s1.
What are the key properties of 3-[(2-hydroxy-3-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide?
3-[(2-hydroxy-3-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide has a molecular weight of 396.26 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-3-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 164542762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).