1-[(4S)-4-cyanooxan-3-yl]-3-[[2-hydroxy-3-(2-hydroxyethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide

C20H22BN5O5 — CID 164542770

IUPAC1-[(4S)-4-cyanooxan-3-yl]-3-[[2-hydroxy-3-(2-hydroxyethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide
SMILESN#C[C@H]1CCOCC1n1cc(C(N)=O)c(Nc2ccc3c(c2)C=C(CCO)B(O)O3)n1
InChIInChI=1S/C20H22BN5O5/c22-9-12-4-6-30-11-17(12)26-10-16(19(23)28)20(25-26)24-15-1-2-18-13(8-15)7-14(3-5-27)21(29)31-18/h1-2,7-8,10,12,17,27,29H,3-6,11H2,(H2,23,28)(H,24,25)/t12-,17?/m1/s1
InChIKeyVIHMUXMZQRLOHJ-MTATWXBHSA-N
MW423.24 g/mol
LogP1.00
Rot. Bonds6

About 1-[(4S)-4-cyanooxan-3-yl]-3-[[2-hydroxy-3-(2-hydroxyethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide

1-[(4S)-4-cyanooxan-3-yl]-3-[[2-hydroxy-3-(2-hydroxyethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide (PubChem CID 164542770) has the molecular formula C20H22BN5O5 and a molecular weight of 423.24 g/mol. Its IUPAC name is 1-[(4S)-4-cyanooxan-3-yl]-3-[[2-hydroxy-3-(2-hydroxyethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4S)-4-cyanooxan-3-yl]-3-[[2-hydroxy-3-(2-hydroxyethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide
PubChem CID164542770
Molecular FormulaC20H22BN5O5
Molecular Weight423.24 g/mol
Exact Mass423.17
IUPAC Name1-[(4S)-4-cyanooxan-3-yl]-3-[[2-hydroxy-3-(2-hydroxyethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide
SMILESN#C[C@H]1CCOCC1n1cc(C(N)=O)c(Nc2ccc3c(c2)C=C(CCO)B(O)O3)n1
InChIInChI=1S/C20H22BN5O5/c22-9-12-4-6-30-11-17(12)26-10-16(19(23)28)20(25-26)24-15-1-2-18-13(8-15)7-14(3-5-27)21(29)31-18/h1-2,7-8,10,12,17,27,29H,3-6,11H2,(H2,23,28)(H,24,25)/t12-,17?/m1/s1
InChIKeyVIHMUXMZQRLOHJ-MTATWXBHSA-N
XLogP1.00
TPSA155.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.24
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(4-cyanooxan-3-yl)-3-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 174013056
1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide
CID 174013117
CID 164542945
CID 164542945
3-anilino-1-[(3S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471137
3-anilino-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471136
1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide
CID 174012995
1-[(1S,2S)-2-cyanocyclopentyl]-3-[(2-hydroxy-3-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 174013122
1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(dimethylcarbamoyl)anilino]pyrazole-4-carboxamide
CID 90343371
1-[(4S)-4-cyanooxan-3-yl]-3-[(2-hydroxy-3,4,8-trimethyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 164800643
1-[(1S)-2-cyanocyclopentyl]-3-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 174013096
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide
CID 174012991
methyl 4-[[4-carbamoyl-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 174013027

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-cyanooxan-3-yl]-3-[[2-hydroxy-3-(2-hydroxyethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(4S)-4-cyanooxan-3-yl]-3-[[2-hydroxy-3-(2-hydroxyethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide (CID 164542770) is 1-[(4S)-4-cyanooxan-3-yl]-3-[[2-hydroxy-3-(2-hydroxyethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(4S)-4-cyanooxan-3-yl]-3-[[2-hydroxy-3-(2-hydroxyethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(4S)-4-cyanooxan-3-yl]-3-[[2-hydroxy-3-(2-hydroxyethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide is N#C[C@H]1CCOCC1n1cc(C(N)=O)c(Nc2ccc3c(c2)C=C(CCO)B(O)O3)n1.
What is the InChIKey of 1-[(4S)-4-cyanooxan-3-yl]-3-[[2-hydroxy-3-(2-hydroxyethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide?
The InChIKey is VIHMUXMZQRLOHJ-MTATWXBHSA-N. The full InChI is InChI=1S/C20H22BN5O5/c22-9-12-4-6-30-11-17(12)26-10-16(19(23)28)20(25-26)24-15-1-2-18-13(8-15)7-14(3-5-27)21(29)31-18/h1-2,7-8,10,12,17,27,29H,3-6,11H2,(H2,23,28)(H,24,25)/t12-,17?/m1/s1.
What are the key properties of 1-[(4S)-4-cyanooxan-3-yl]-3-[[2-hydroxy-3-(2-hydroxyethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide?
1-[(4S)-4-cyanooxan-3-yl]-3-[[2-hydroxy-3-(2-hydroxyethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide has a molecular weight of 423.24 g/mol, XLogP of 1.00, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-cyanooxan-3-yl]-3-[[2-hydroxy-3-(2-hydroxyethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide is sourced from PubChem (CID 164542770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).