3-[(2-hydroxy-7-methyl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxamide

C19H23BN4O4 — CID 174013064

IUPAC3-[(2-hydroxy-7-methyl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxamide
SMILESCc1cc2c(cc1Nc1nn([C@H]3COCC[C@@H]3C)cc1C(N)=O)C=CB(O)O2
InChIInChI=1S/C19H23BN4O4/c1-11-4-6-27-10-16(11)24-9-14(18(21)25)19(23-24)22-15-8-13-3-5-20(26)28-17(13)7-12(15)2/h3,5,7-9,11,16,26H,4,6,10H2,1-2H3,(H2,21,25)(H,22,23)/t11-,16-/m0/s1
InChIKeyBYLDOKCIVQTQNK-ZBEGNZNMSA-N
MW382.23 g/mol
LogP2.06
Rot. Bonds4

About 3-[(2-hydroxy-7-methyl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxamide

3-[(2-hydroxy-7-methyl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxamide (PubChem CID 174013064) has the molecular formula C19H23BN4O4 and a molecular weight of 382.23 g/mol. Its IUPAC name is 3-[(2-hydroxy-7-methyl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(2-hydroxy-7-methyl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxamide
PubChem CID174013064
Molecular FormulaC19H23BN4O4
Molecular Weight382.23 g/mol
Exact Mass382.18
IUPAC Name3-[(2-hydroxy-7-methyl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxamide
SMILESCc1cc2c(cc1Nc1nn([C@H]3COCC[C@@H]3C)cc1C(N)=O)C=CB(O)O2
InChIInChI=1S/C19H23BN4O4/c1-11-4-6-27-10-16(11)24-9-14(18(21)25)19(23-24)22-15-8-13-3-5-20(26)28-17(13)7-12(15)2/h3,5,7-9,11,16,26H,4,6,10H2,1-2H3,(H2,21,25)(H,22,23)/t11-,16-/m0/s1
InChIKeyBYLDOKCIVQTQNK-ZBEGNZNMSA-N
XLogP2.06
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.23
LogP ≤ 52.06
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-[(2-hydroxy-7-methyl-1,2-benzoxaborinin-6-yl)amino]-1-[(4S)-4-methyloxan-3-yl]pyrazole-4-carboxamide
CID 174013739
3-[(2-hydroxy-1,2-benzoxaborinin-7-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide
CID 164800646
3-amino-1-[(4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide;6-bromo-7-fluoro-2-hydroxy-1,2-benzoxaborinine;1-[(4S)-4-cyanooxan-3-yl]-3-[(7-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 165068333
1-[(1S)-2-cyanocyclopentyl]-3-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 174013096
methyl 2-[5-[[4-carbamoyl-1-[(4S)-4-methyloxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetate
CID 174013032
methyl 2-[2-bromo-4-[[4-carbamoyl-1-[(4S)-4-methyloxan-3-yl]pyrazol-3-yl]amino]phenyl]acetate
CID 167120892
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-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide
CID 174013117
3-[4-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)anilino]-1-[(3S,4R)-4-methyloxan-3-yl]pyrazole-4-carboxamide
CID 174013065
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-7-methyl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-[(2-hydroxy-7-methyl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxamide (CID 174013064) is 3-[(2-hydroxy-7-methyl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(2-hydroxy-7-methyl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[(2-hydroxy-7-methyl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxamide is Cc1cc2c(cc1Nc1nn([C@H]3COCC[C@@H]3C)cc1C(N)=O)C=CB(O)O2.
What is the InChIKey of 3-[(2-hydroxy-7-methyl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxamide?
The InChIKey is BYLDOKCIVQTQNK-ZBEGNZNMSA-N. The full InChI is InChI=1S/C19H23BN4O4/c1-11-4-6-27-10-16(11)24-9-14(18(21)25)19(23-24)22-15-8-13-3-5-20(26)28-17(13)7-12(15)2/h3,5,7-9,11,16,26H,4,6,10H2,1-2H3,(H2,21,25)(H,22,23)/t11-,16-/m0/s1.
What are the key properties of 3-[(2-hydroxy-7-methyl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxamide?
3-[(2-hydroxy-7-methyl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxamide has a molecular weight of 382.23 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-7-methyl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 174013064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).