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

C22H26BN5O4 — CID 174013056

IUPAC1-(4-cyanooxan-3-yl)-3-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
SMILESCCC1=C(CC)c2cc(Nc3nn(C4COCCC4C#N)cc3C(N)=O)ccc2OB1O
InChIInChI=1S/C22H26BN5O4/c1-3-15-16-9-14(5-6-20(16)32-23(30)18(15)4-2)26-22-17(21(25)29)11-28(27-22)19-12-31-8-7-13(19)10-24/h5-6,9,11,13,19,30H,3-4,7-8,12H2,1-2H3,(H2,25,29)(H,26,27)
InChIKeyRTQHYYLTXZRWNU-UHFFFAOYSA-N
MW435.29 g/mol
LogP2.81
Rot. Bonds6

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

1-(4-cyanooxan-3-yl)-3-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide (PubChem CID 174013056) has the molecular formula C22H26BN5O4 and a molecular weight of 435.29 g/mol. Its IUPAC name is 1-(4-cyanooxan-3-yl)-3-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-cyanooxan-3-yl)-3-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
PubChem CID174013056
Molecular FormulaC22H26BN5O4
Molecular Weight435.29 g/mol
Exact Mass435.21
IUPAC Name1-(4-cyanooxan-3-yl)-3-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
SMILESCCC1=C(CC)c2cc(Nc3nn(C4COCCC4C#N)cc3C(N)=O)ccc2OB1O
InChIInChI=1S/C22H26BN5O4/c1-3-15-16-9-14(5-6-20(16)32-23(30)18(15)4-2)26-22-17(21(25)29)11-28(27-22)19-12-31-8-7-13(19)10-24/h5-6,9,11,13,19,30H,3-4,7-8,12H2,1-2H3,(H2,25,29)(H,26,27)
InChIKeyRTQHYYLTXZRWNU-UHFFFAOYSA-N
XLogP2.81
TPSA135.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.29
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 164542945
CID 164542945
1-[(4S)-4-cyanooxan-3-yl]-3-[[2-hydroxy-3-(2-hydroxyethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide
CID 164542770
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)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide
CID 174012995
1-[(4S)-4-cyanooxan-3-yl]-3-[(2-hydroxy-3,4,8-trimethyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 164800643
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-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(dimethylcarbamoyl)anilino]pyrazole-4-carboxamide
CID 90343371
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide
CID 174012991
5-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1H-pyrazole-4-carboxamide;oxane-4-carbonitrile
CID 164542994
1-[(2S)-2-cyanocyclopentyl]-3-[(2-hydroxy-4-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 164542810
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-(4-cyanooxan-3-yl)-3-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-(4-cyanooxan-3-yl)-3-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide (CID 174013056) is 1-(4-cyanooxan-3-yl)-3-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-cyanooxan-3-yl)-3-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-cyanooxan-3-yl)-3-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide is CCC1=C(CC)c2cc(Nc3nn(C4COCCC4C#N)cc3C(N)=O)ccc2OB1O.
What is the InChIKey of 1-(4-cyanooxan-3-yl)-3-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?
The InChIKey is RTQHYYLTXZRWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BN5O4/c1-3-15-16-9-14(5-6-20(16)32-23(30)18(15)4-2)26-22-17(21(25)29)11-28(27-22)19-12-31-8-7-13(19)10-24/h5-6,9,11,13,19,30H,3-4,7-8,12H2,1-2H3,(H2,25,29)(H,26,27).
What are the key properties of 1-(4-cyanooxan-3-yl)-3-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?
1-(4-cyanooxan-3-yl)-3-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide has a molecular weight of 435.29 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanooxan-3-yl)-3-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 174013056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).