1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide

C18H20BN5O4 — CID 174013117

IUPAC1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide
SMILESCC1OB(O)c2ccc(Nc3nn([C@H]4COCCC4C#N)cc3C(N)=O)cc21
InChIInChI=1S/C18H20BN5O4/c1-10-13-6-12(2-3-15(13)19(26)28-10)22-18-14(17(21)25)8-24(23-18)16-9-27-5-4-11(16)7-20/h2-3,6,8,10-11,16,26H,4-5,9H2,1H3,(H2,21,25)(H,22,23)/t10?,11?,16-/m0/s1
InChIKeyNXCRDGKYFPXJEK-PRDDCLIZSA-N
MW381.20 g/mol
LogP0.61
Rot. Bonds4

About 1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide

1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide (PubChem CID 174013117) has the molecular formula C18H20BN5O4 and a molecular weight of 381.20 g/mol. Its IUPAC name is 1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide
PubChem CID174013117
Molecular FormulaC18H20BN5O4
Molecular Weight381.20 g/mol
Exact Mass381.16
IUPAC Name1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide
SMILESCC1OB(O)c2ccc(Nc3nn([C@H]4COCCC4C#N)cc3C(N)=O)cc21
InChIInChI=1S/C18H20BN5O4/c1-10-13-6-12(2-3-15(13)19(26)28-10)22-18-14(17(21)25)8-24(23-18)16-9-27-5-4-11(16)7-20/h2-3,6,8,10-11,16,26H,4-5,9H2,1H3,(H2,21,25)(H,22,23)/t10?,11?,16-/m0/s1
InChIKeyNXCRDGKYFPXJEK-PRDDCLIZSA-N
XLogP0.61
TPSA135.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.20
LogP ≤ 50.61
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

1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide
CID 174012995
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,4S)-4-cyanooxan-3-yl]-3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide
CID 174012991
1-(4-cyanooxan-3-yl)-3-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 174013056
1-[(4S)-4-cyanooxan-3-yl]-3-[[2-hydroxy-3-(2-hydroxyethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide
CID 164542770
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
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
methyl 2-[5-[[4-carbamoyl-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetate
CID 174013057
1-[(3R,4R)-3-cyanooxan-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 90343582

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide (CID 174013117) is 1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide is CC1OB(O)c2ccc(Nc3nn([C@H]4COCCC4C#N)cc3C(N)=O)cc21.
What is the InChIKey of 1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide?
The InChIKey is NXCRDGKYFPXJEK-PRDDCLIZSA-N. The full InChI is InChI=1S/C18H20BN5O4/c1-10-13-6-12(2-3-15(13)19(26)28-10)22-18-14(17(21)25)8-24(23-18)16-9-27-5-4-11(16)7-20/h2-3,6,8,10-11,16,26H,4-5,9H2,1H3,(H2,21,25)(H,22,23)/t10?,11?,16-/m0/s1.
What are the key properties of 1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide?
1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide has a molecular weight of 381.20 g/mol, XLogP of 0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 174013117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).