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

C21H26BN5O4 — CID 174013158

IUPAC3-[(2-hydroxy-4,8-dimethyl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R,4S)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxamide
SMILESC/N=C/[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2cc(C)c3c(c2)C(C)=CB(O)O3)n1
InChIInChI=1S/C21H26BN5O4/c1-12-6-15(7-16-13(2)8-22(29)31-19(12)16)25-21-17(20(23)28)10-27(26-21)18-11-30-5-4-14(18)9-24-3/h6-10,14,18,29H,4-5,11H2,1-3H3,(H2,23,28)(H,25,26)/b24-9+/t14-,18+/m1/s1
InChIKeyKYCWHVOUFDULAG-JUNQORKYSA-N
MW423.28 g/mol
LogP2.13
Rot. Bonds5

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

3-[(2-hydroxy-4,8-dimethyl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R,4S)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxamide (PubChem CID 174013158) has the molecular formula C21H26BN5O4 and a molecular weight of 423.28 g/mol. Its IUPAC name is 3-[(2-hydroxy-4,8-dimethyl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R,4S)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(2-hydroxy-4,8-dimethyl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R,4S)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxamide
PubChem CID174013158
Molecular FormulaC21H26BN5O4
Molecular Weight423.28 g/mol
Exact Mass423.21
IUPAC Name3-[(2-hydroxy-4,8-dimethyl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R,4S)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxamide
SMILESC/N=C/[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2cc(C)c3c(c2)C(C)=CB(O)O3)n1
InChIInChI=1S/C21H26BN5O4/c1-12-6-15(7-16-13(2)8-22(29)31-19(12)16)25-21-17(20(23)28)10-27(26-21)18-11-30-5-4-14(18)9-24-3/h6-10,14,18,29H,4-5,11H2,1-3H3,(H2,23,28)(H,25,26)/b24-9+/t14-,18+/m1/s1
InChIKeyKYCWHVOUFDULAG-JUNQORKYSA-N
XLogP2.13
TPSA123.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.28
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[(2-hydroxy-4,8-dimethyl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R,4S)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxamide with MolForge

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Related Compounds

1-[(4S)-4-cyanooxan-3-yl]-3-[(2-hydroxy-3,4,8-trimethyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 164800643
CID 164542945
CID 164542945
3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]-1-[(3R,4S)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxylic acid
CID 166948707
3-[3-ethynyl-4-(2-trimethylsilylethoxymethoxy)anilino]-1-[(3R)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxamide
CID 174013078
1-[(4S)-4-(methyliminomethyl)oxan-3-yl]-3-[4-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethynyl)anilino]pyrazole-4-carboxamide
CID 174013751
1-[(3R,4R)-4-ethenyloxan-3-yl]-3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 167472814
3-[(2-hydroxy-7-methyl-1,2-benzoxaborinin-6-yl)amino]-1-[(4S)-4-methyloxan-3-yl]pyrazole-4-carboxamide
CID 174013739
3-[(2-hydroxy-7-methyl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxamide
CID 174013064
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
3-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide
CID 164542640
3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide
CID 164800520

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-4,8-dimethyl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R,4S)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 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) is 3-[(2-hydroxy-4,8-dimethyl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R,4S)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(2-hydroxy-4,8-dimethyl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R,4S)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[(2-hydroxy-4,8-dimethyl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R,4S)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxamide is C/N=C/[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2cc(C)c3c(c2)C(C)=CB(O)O3)n1.
What is the InChIKey of 3-[(2-hydroxy-4,8-dimethyl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R,4S)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxamide?
The InChIKey is KYCWHVOUFDULAG-JUNQORKYSA-N. The full InChI is InChI=1S/C21H26BN5O4/c1-12-6-15(7-16-13(2)8-22(29)31-19(12)16)25-21-17(20(23)28)10-27(26-21)18-11-30-5-4-14(18)9-24-3/h6-10,14,18,29H,4-5,11H2,1-3H3,(H2,23,28)(H,25,26)/b24-9+/t14-,18+/m1/s1.
What are the key properties of 3-[(2-hydroxy-4,8-dimethyl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R,4S)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxamide?
3-[(2-hydroxy-4,8-dimethyl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R,4S)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxamide has a molecular weight of 423.28 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-4,8-dimethyl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R,4S)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 174013158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).