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

C18H23BN4O4 — CID 164542780

IUPAC3-[(2-hydroxy-3-methyl-3,4-dihydro-1,2-benzoxaborinin-6-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide
SMILESCC1Cc2cc(Nc3nn(C4CCCOC4)cc3C(N)=O)ccc2OB1O
InChIInChI=1S/C18H23BN4O4/c1-11-7-12-8-13(4-5-16(12)27-19(11)25)21-18-15(17(20)24)9-23(22-18)14-3-2-6-26-10-14/h4-5,8-9,11,14,25H,2-3,6-7,10H2,1H3,(H2,20,24)(H,21,22)
InChIKeyMVAFYUCHCVNYKH-UHFFFAOYSA-N
MW370.22 g/mol
LogP1.88
Rot. Bonds4

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

3-[(2-hydroxy-3-methyl-3,4-dihydro-1,2-benzoxaborinin-6-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide (PubChem CID 164542780) has the molecular formula C18H23BN4O4 and a molecular weight of 370.22 g/mol. Its IUPAC name is 3-[(2-hydroxy-3-methyl-3,4-dihydro-1,2-benzoxaborinin-6-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(2-hydroxy-3-methyl-3,4-dihydro-1,2-benzoxaborinin-6-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide
PubChem CID164542780
Molecular FormulaC18H23BN4O4
Molecular Weight370.22 g/mol
Exact Mass370.18
IUPAC Name3-[(2-hydroxy-3-methyl-3,4-dihydro-1,2-benzoxaborinin-6-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide
SMILESCC1Cc2cc(Nc3nn(C4CCCOC4)cc3C(N)=O)ccc2OB1O
InChIInChI=1S/C18H23BN4O4/c1-11-7-12-8-13(4-5-16(12)27-19(11)25)21-18-15(17(20)24)9-23(22-18)14-3-2-6-26-10-14/h4-5,8-9,11,14,25H,2-3,6-7,10H2,1H3,(H2,20,24)(H,21,22)
InChIKeyMVAFYUCHCVNYKH-UHFFFAOYSA-N
XLogP1.88
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.22
LogP ≤ 51.88
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-[(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide
CID 164542697
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-7-methyl-3H-2,1-benzoxaborol-5-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide
CID 164542640
3-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide
CID 164542743
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-(hydroxymethyl)-1-(oxan-3-yl)pyrazole-4-carboxamide
CID 175464104
CID 164542945
CID 164542945
3-[(2-hydroxy-1,2-benzoxaborinin-7-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide
CID 164800646
1-(4-cyanooxan-3-yl)-3-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 174013056
1-[(2S)-2-cyanocyclopentyl]-3-[(2-hydroxy-4-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 164542810
1-[(1R,2R)-2-cyanocyclopentyl]-3-[(2-hydroxy-3H-1,2-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide
CID 175521148

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-3-methyl-3,4-dihydro-1,2-benzoxaborinin-6-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide?
The IUPAC name of 3-[(2-hydroxy-3-methyl-3,4-dihydro-1,2-benzoxaborinin-6-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide (CID 164542780) is 3-[(2-hydroxy-3-methyl-3,4-dihydro-1,2-benzoxaborinin-6-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(2-hydroxy-3-methyl-3,4-dihydro-1,2-benzoxaborinin-6-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide?
The canonical SMILES for 3-[(2-hydroxy-3-methyl-3,4-dihydro-1,2-benzoxaborinin-6-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide is CC1Cc2cc(Nc3nn(C4CCCOC4)cc3C(N)=O)ccc2OB1O.
What is the InChIKey of 3-[(2-hydroxy-3-methyl-3,4-dihydro-1,2-benzoxaborinin-6-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide?
The InChIKey is MVAFYUCHCVNYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BN4O4/c1-11-7-12-8-13(4-5-16(12)27-19(11)25)21-18-15(17(20)24)9-23(22-18)14-3-2-6-26-10-14/h4-5,8-9,11,14,25H,2-3,6-7,10H2,1H3,(H2,20,24)(H,21,22).
What are the key properties of 3-[(2-hydroxy-3-methyl-3,4-dihydro-1,2-benzoxaborinin-6-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide?
3-[(2-hydroxy-3-methyl-3,4-dihydro-1,2-benzoxaborinin-6-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide has a molecular weight of 370.22 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-3-methyl-3,4-dihydro-1,2-benzoxaborinin-6-yl)amino]-1-(oxan-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 164542780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).