3-[(8-cyclopropyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide

C20H23BN4O4 — CID 164542813

IUPAC3-[(8-cyclopropyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide
SMILESNC(=O)c1cn([C@@H]2CCCOC2)nc1Nc1cc2c(c(C3CC3)c1)OB(O)C=C2
InChIInChI=1S/C20H23BN4O4/c22-19(26)17-10-25(15-2-1-7-28-11-15)24-20(17)23-14-8-13-5-6-21(27)29-18(13)16(9-14)12-3-4-12/h5-6,8-10,12,15,27H,1-4,7,11H2,(H2,22,26)(H,23,24)/t15-/m1/s1
InChIKeyRAAIDTLJCWRELO-OAHLLOKOSA-N
MW394.24 g/mol
LogP2.38
Rot. Bonds5

About 3-[(8-cyclopropyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide

3-[(8-cyclopropyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide (PubChem CID 164542813) has the molecular formula C20H23BN4O4 and a molecular weight of 394.24 g/mol. Its IUPAC name is 3-[(8-cyclopropyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(8-cyclopropyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide
PubChem CID164542813
Molecular FormulaC20H23BN4O4
Molecular Weight394.24 g/mol
Exact Mass394.18
IUPAC Name3-[(8-cyclopropyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide
SMILESNC(=O)c1cn([C@@H]2CCCOC2)nc1Nc1cc2c(c(C3CC3)c1)OB(O)C=C2
InChIInChI=1S/C20H23BN4O4/c22-19(26)17-10-25(15-2-1-7-28-11-15)24-20(17)23-14-8-13-5-6-21(27)29-18(13)16(9-14)12-3-4-12/h5-6,8-10,12,15,27H,1-4,7,11H2,(H2,22,26)(H,23,24)/t15-/m1/s1
InChIKeyRAAIDTLJCWRELO-OAHLLOKOSA-N
XLogP2.38
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(8-cyclopropyl-2-hydroxy-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

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-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide
CID 164542762
3-[(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide
CID 164542697
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-methyl-3,4-dihydro-1,2-benzoxaborinin-6-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide
CID 164542780
3-[(2-hydroxy-1,2-benzoxaborinin-7-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide
CID 164800646
3-[(2-hydroxy-7-methyl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxamide
CID 174013064
3-[(2-hydroxy-7-methyl-1,2-benzoxaborinin-6-yl)amino]-1-[(4S)-4-methyloxan-3-yl]pyrazole-4-carboxamide
CID 174013739
1-[(1S)-2-cyanocyclopentyl]-3-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 174013096
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
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-[(8-cyclopropyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-[(8-cyclopropyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide (CID 164542813) is 3-[(8-cyclopropyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(8-cyclopropyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[(8-cyclopropyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide is NC(=O)c1cn([C@@H]2CCCOC2)nc1Nc1cc2c(c(C3CC3)c1)OB(O)C=C2.
What is the InChIKey of 3-[(8-cyclopropyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide?
The InChIKey is RAAIDTLJCWRELO-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23BN4O4/c22-19(26)17-10-25(15-2-1-7-28-11-15)24-20(17)23-14-8-13-5-6-21(27)29-18(13)16(9-14)12-3-4-12/h5-6,8-10,12,15,27H,1-4,7,11H2,(H2,22,26)(H,23,24)/t15-/m1/s1.
What are the key properties of 3-[(8-cyclopropyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide?
3-[(8-cyclopropyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide has a molecular weight of 394.24 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-cyclopropyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 164542813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).