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

C18H18BN5O3 — CID 174013096

IUPAC1-[(1S)-2-cyanocyclopentyl]-3-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
SMILESN#CC1CCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc3c(c2)C=CB(O)O3)n1
InChIInChI=1S/C18H18BN5O3/c20-9-12-2-1-3-15(12)24-10-14(17(21)25)18(23-24)22-13-4-5-16-11(8-13)6-7-19(26)27-16/h4-8,10,12,15,26H,1-3H2,(H2,21,25)(H,22,23)/t12?,15-/m0/s1
InChIKeyBWQPNCWENITYQI-CVRLYYSRSA-N
MW363.19 g/mol
LogP2.02
Rot. Bonds4

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

1-[(1S)-2-cyanocyclopentyl]-3-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide (PubChem CID 174013096) has the molecular formula C18H18BN5O3 and a molecular weight of 363.19 g/mol. Its IUPAC name is 1-[(1S)-2-cyanocyclopentyl]-3-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S)-2-cyanocyclopentyl]-3-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
PubChem CID174013096
Molecular FormulaC18H18BN5O3
Molecular Weight363.19 g/mol
Exact Mass363.15
IUPAC Name1-[(1S)-2-cyanocyclopentyl]-3-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
SMILESN#CC1CCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc3c(c2)C=CB(O)O3)n1
InChIInChI=1S/C18H18BN5O3/c20-9-12-2-1-3-15(12)24-10-14(17(21)25)18(23-24)22-13-4-5-16-11(8-13)6-7-19(26)27-16/h4-8,10,12,15,26H,1-3H2,(H2,21,25)(H,22,23)/t12?,15-/m0/s1
InChIKeyBWQPNCWENITYQI-CVRLYYSRSA-N
XLogP2.02
TPSA126.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.19
LogP ≤ 52.02
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-[(1S,2S)-2-cyanocyclopentyl]-3-[(2-hydroxy-3-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 174013122
1-[(2S)-2-cyanocyclopentyl]-3-[(2-hydroxy-4-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 164542810
1-[(1R,2R)-2-cyanocyclopentyl]-3-[(2-hydroxy-3H-1,2-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide
CID 175521148
1-[(2S)-2-cyanocyclohexyl]-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide
CID 90367200
1-(2-cyanocyclohexyl)-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide
CID 89464190
3-(4-acetylanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
CID 89471116
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-(2-cyanocyclopentyl)-3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 164800519
3-[(2-hydroxy-1,2-benzoxaborinin-7-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide
CID 164800646
methyl 5-[[4-carbamoyl-1-[(2S)-2-cyanocyclopentyl]pyrazol-3-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 164800619
1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide
CID 174013117

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-cyanocyclopentyl]-3-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S)-2-cyanocyclopentyl]-3-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide (CID 174013096) is 1-[(1S)-2-cyanocyclopentyl]-3-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S)-2-cyanocyclopentyl]-3-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S)-2-cyanocyclopentyl]-3-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide is N#CC1CCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc3c(c2)C=CB(O)O3)n1.
What is the InChIKey of 1-[(1S)-2-cyanocyclopentyl]-3-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?
The InChIKey is BWQPNCWENITYQI-CVRLYYSRSA-N. The full InChI is InChI=1S/C18H18BN5O3/c20-9-12-2-1-3-15(12)24-10-14(17(21)25)18(23-24)22-13-4-5-16-11(8-13)6-7-19(26)27-16/h4-8,10,12,15,26H,1-3H2,(H2,21,25)(H,22,23)/t12?,15-/m0/s1.
What are the key properties of 1-[(1S)-2-cyanocyclopentyl]-3-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?
1-[(1S)-2-cyanocyclopentyl]-3-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide has a molecular weight of 363.19 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-cyanocyclopentyl]-3-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 174013096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).