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

C17H18BN5O3 — CID 164800541

IUPAC1-(2-cyanocyclopentyl)-3-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide
SMILESN#CC1CCCC1n1cc(C(N)=O)c(Nc2ccc3c(c2)COB3O)n1
InChIInChI=1S/C17H18BN5O3/c19-7-10-2-1-3-15(10)23-8-13(16(20)24)17(22-23)21-12-4-5-14-11(6-12)9-26-18(14)25/h4-6,8,10,15,25H,1-3,9H2,(H2,20,24)(H,21,22)
InChIKeyZQOKNSIYLYPMLN-UHFFFAOYSA-N
MW351.18 g/mol
LogP0.81
Rot. Bonds4

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

1-(2-cyanocyclopentyl)-3-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide (PubChem CID 164800541) has the molecular formula C17H18BN5O3 and a molecular weight of 351.18 g/mol. Its IUPAC name is 1-(2-cyanocyclopentyl)-3-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-cyanocyclopentyl)-3-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide
PubChem CID164800541
Molecular FormulaC17H18BN5O3
Molecular Weight351.18 g/mol
Exact Mass351.15
IUPAC Name1-(2-cyanocyclopentyl)-3-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide
SMILESN#CC1CCCC1n1cc(C(N)=O)c(Nc2ccc3c(c2)COB3O)n1
InChIInChI=1S/C17H18BN5O3/c19-7-10-2-1-3-15(10)23-8-13(16(20)24)17(22-23)21-12-4-5-14-11(6-12)9-26-18(14)25/h4-6,8,10,15,25H,1-3,9H2,(H2,20,24)(H,21,22)
InChIKeyZQOKNSIYLYPMLN-UHFFFAOYSA-N
XLogP0.81
TPSA126.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.18
LogP ≤ 50.81
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

1-(4-cyanooxan-3-yl)-3-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide
CID 164542653
1-(2-Cyanocyclopentyl)-3-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 164800561
3-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-(4-cyanooxan-3-yl)pyrazole-4-carboxamide
CID 164800578
3-anilino-1-[(1S,2S)-2-cyanocyclopentyl]pyrazole-4-carboxamide
CID 89470889
3-anilino-1-[(1S,2R)-2-cyanocyclopentyl]pyrazole-4-carboxamide
CID 90367146
1-(2-Cyano-1-cyclopropylethyl)-3-[3-(2-cyanoethyl)anilino]pyrazole-4-carboxamide
CID 71534533
3-anilino-1-[(1S)-2-cyano-1-cyclopentylethyl]pyrazole-4-carboxamide
CID 71535125
3-anilino-1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazole-4-carboxamide
CID 71535126
3-Anilino-1-(2-cyano-1-cyclopentylethyl)pyrazole-4-carboxamide
CID 71537370
3-Anilino-1-[2-cyano-1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide
CID 71537372
3-Anilino-1-[1-cyano-3-(oxan-4-yl)propan-2-yl]pyrazole-4-carboxamide
CID 71537373
3-Anilino-1-[2-cyano-1-(oxan-4-yl)ethyl]pyrazole-4-carboxamide
CID 71537652

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanocyclopentyl)-3-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-(2-cyanocyclopentyl)-3-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide (CID 164800541) is 1-(2-cyanocyclopentyl)-3-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-cyanocyclopentyl)-3-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-cyanocyclopentyl)-3-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide is N#CC1CCCC1n1cc(C(N)=O)c(Nc2ccc3c(c2)COB3O)n1.
What is the InChIKey of 1-(2-cyanocyclopentyl)-3-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide?
The InChIKey is ZQOKNSIYLYPMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BN5O3/c19-7-10-2-1-3-15(10)23-8-13(16(20)24)17(22-23)21-12-4-5-14-11(6-12)9-26-18(14)25/h4-6,8,10,15,25H,1-3,9H2,(H2,20,24)(H,21,22).
What are the key properties of 1-(2-cyanocyclopentyl)-3-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide?
1-(2-cyanocyclopentyl)-3-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide has a molecular weight of 351.18 g/mol, XLogP of 0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanocyclopentyl)-3-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 164800541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).