3-[(2-hydroxy-1,2-benzoxaborinin-7-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide

C18H18BN5O4 — CID 164800646

IUPAC3-[(2-hydroxy-1,2-benzoxaborinin-7-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide
SMILES[C-]#[N+][C@H]1CCOCC1n1cc(C(N)=O)c(Nc2ccc3c(c2)OB(O)C=C3)n1
InChIInChI=1S/C18H18BN5O4/c1-21-14-5-7-27-10-15(14)24-9-13(17(20)25)18(23-24)22-12-3-2-11-4-6-19(26)28-16(11)8-12/h2-4,6,8-9,14-15,26H,5,7,10H2,(H2,20,25)(H,22,23)/t14-,15?/m0/s1
InChIKeyNFVAUJJNIAMOPU-MLCCFXAWSA-N
MW379.19 g/mol
LogP1.40
Rot. Bonds4

About 3-[(2-hydroxy-1,2-benzoxaborinin-7-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide

3-[(2-hydroxy-1,2-benzoxaborinin-7-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide (PubChem CID 164800646) has the molecular formula C18H18BN5O4 and a molecular weight of 379.19 g/mol. Its IUPAC name is 3-[(2-hydroxy-1,2-benzoxaborinin-7-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(2-hydroxy-1,2-benzoxaborinin-7-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide
PubChem CID164800646
Molecular FormulaC18H18BN5O4
Molecular Weight379.19 g/mol
Exact Mass379.15
IUPAC Name3-[(2-hydroxy-1,2-benzoxaborinin-7-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide
SMILES[C-]#[N+][C@H]1CCOCC1n1cc(C(N)=O)c(Nc2ccc3c(c2)OB(O)C=C3)n1
InChIInChI=1S/C18H18BN5O4/c1-21-14-5-7-27-10-15(14)24-9-13(17(20)25)18(23-24)22-12-3-2-11-4-6-19(26)28-16(11)8-12/h2-4,6,8-9,14-15,26H,5,7,10H2,(H2,20,25)(H,22,23)/t14-,15?/m0/s1
InChIKeyNFVAUJJNIAMOPU-MLCCFXAWSA-N
XLogP1.40
TPSA115.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.19
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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-7-methyl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxamide
CID 174013064
3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide
CID 164800520
1-[(1S)-2-cyanocyclopentyl]-3-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 174013096
3-amino-1-[(3R,4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide
CID 123626639
CID 164542945
CID 164542945
1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide
CID 174013117
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
3-[(8-cyclopropyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide
CID 164542813
1-[(4S)-4-cyanooxan-3-yl]-3-[[2-hydroxy-3-(2-hydroxyethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide
CID 164542770
2-[4-[[4-carbamoyl-1-[(1S,2S)-2-isocyanocyclohexyl]pyrazol-3-yl]amino]phenyl]acetic acid
CID 91819703
1-(4-cyanooxan-3-yl)-3-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 174013056

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-1,2-benzoxaborinin-7-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-[(2-hydroxy-1,2-benzoxaborinin-7-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide (CID 164800646) is 3-[(2-hydroxy-1,2-benzoxaborinin-7-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(2-hydroxy-1,2-benzoxaborinin-7-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[(2-hydroxy-1,2-benzoxaborinin-7-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide is [C-]#[N+][C@H]1CCOCC1n1cc(C(N)=O)c(Nc2ccc3c(c2)OB(O)C=C3)n1.
What is the InChIKey of 3-[(2-hydroxy-1,2-benzoxaborinin-7-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide?
The InChIKey is NFVAUJJNIAMOPU-MLCCFXAWSA-N. The full InChI is InChI=1S/C18H18BN5O4/c1-21-14-5-7-27-10-15(14)24-9-13(17(20)25)18(23-24)22-12-3-2-11-4-6-19(26)28-16(11)8-12/h2-4,6,8-9,14-15,26H,5,7,10H2,(H2,20,25)(H,22,23)/t14-,15?/m0/s1.
What are the key properties of 3-[(2-hydroxy-1,2-benzoxaborinin-7-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide?
3-[(2-hydroxy-1,2-benzoxaborinin-7-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide has a molecular weight of 379.19 g/mol, XLogP of 1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-1,2-benzoxaborinin-7-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 164800646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).