1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide

C17H18BN5O4 — CID 174012995

IUPAC1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide
SMILESN#CC1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc3c(c2)B(O)OC3)n1
InChIInChI=1S/C17H18BN5O4/c19-6-10-3-4-26-9-15(10)23-7-13(16(20)24)17(22-23)21-12-2-1-11-8-27-18(25)14(11)5-12/h1-2,5,7,10,15,25H,3-4,8-9H2,(H2,20,24)(H,21,22)/t10?,15-/m0/s1
InChIKeyZJKMADCSLOMTIQ-WRXSAAJRSA-N
MW367.17 g/mol
LogP0.04
Rot. Bonds4

About 1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide

1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide (PubChem CID 174012995) has the molecular formula C17H18BN5O4 and a molecular weight of 367.17 g/mol. Its IUPAC name is 1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide
PubChem CID174012995
Molecular FormulaC17H18BN5O4
Molecular Weight367.17 g/mol
Exact Mass367.15
IUPAC Name1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide
SMILESN#CC1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc3c(c2)B(O)OC3)n1
InChIInChI=1S/C17H18BN5O4/c19-6-10-3-4-26-9-15(10)23-7-13(16(20)24)17(22-23)21-12-2-1-11-8-27-18(25)14(11)5-12/h1-2,5,7,10,15,25H,3-4,8-9H2,(H2,20,24)(H,21,22)/t10?,15-/m0/s1
InChIKeyZJKMADCSLOMTIQ-WRXSAAJRSA-N
XLogP0.04
TPSA135.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.17
LogP ≤ 50.04
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,4S)-4-cyanooxan-3-yl]-3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide
CID 174012991
1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide
CID 174013117
3-anilino-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471136
3-anilino-1-[(3S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471137
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-[(4S)-4-cyanooxan-3-yl]-3-[(2-hydroxy-3,4,8-trimethyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 164800643
1-[(4S)-4-cyanooxan-3-yl]-3-[[2-hydroxy-3-(2-hydroxyethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide
CID 164542770
CID 164542945
CID 164542945
1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(dimethylcarbamoyl)anilino]pyrazole-4-carboxamide
CID 90343371
1-(4-cyanooxan-3-yl)-3-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 174013056
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
methane;methyl 2-[2-bromo-4-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]phenyl]acetate;methyl 2-[4-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetate
CID 165087406

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide (CID 174012995) is 1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide is N#CC1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc3c(c2)B(O)OC3)n1.
What is the InChIKey of 1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide?
The InChIKey is ZJKMADCSLOMTIQ-WRXSAAJRSA-N. The full InChI is InChI=1S/C17H18BN5O4/c19-6-10-3-4-26-9-15(10)23-7-13(16(20)24)17(22-23)21-12-2-1-11-8-27-18(25)14(11)5-12/h1-2,5,7,10,15,25H,3-4,8-9H2,(H2,20,24)(H,21,22)/t10?,15-/m0/s1.
What are the key properties of 1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide?
1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide has a molecular weight of 367.17 g/mol, XLogP of 0.04, 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-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 174012995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).