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

C18H18BN5O3 — CID 164800561

IUPAC1-(2-cyanocyclopentyl)-3-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
SMILESN#CC1CCCC1n1cc(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)
InChIKeyBWQPNCWENITYQI-UHFFFAOYSA-N
MW363.19 g/mol
LogP2.02
Rot. Bonds4

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

1-(2-cyanocyclopentyl)-3-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide (PubChem CID 164800561) has the molecular formula C18H18BN5O3 and a molecular weight of 363.19 g/mol. Its IUPAC name is 1-(2-cyanocyclopentyl)-3-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-cyanocyclopentyl)-3-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
PubChem CID164800561
Molecular FormulaC18H18BN5O3
Molecular Weight363.19 g/mol
Exact Mass363.15
IUPAC Name1-(2-cyanocyclopentyl)-3-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
SMILESN#CC1CCCC1n1cc(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)
InChIKeyBWQPNCWENITYQI-UHFFFAOYSA-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-(4-cyanooxan-3-yl)-3-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide
CID 164542653
3-[(4-Chloro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1-(4-cyanooxan-3-yl)pyrazole-4-carboxamide
CID 164542968
1-(2-cyanocyclopentyl)-3-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide
CID 164800541
1-(4-cyanooxan-3-yl)-3-[(2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 164800632
1-[(1S,2S,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 89470788
1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 89471512
1-[(1S,2S,4S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 89471516
1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide
CID 90367221
1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 90367224
1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide
CID 90367266
1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide
CID 90367273
1-[(1S,2S,4R)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 89470791

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanocyclopentyl)-3-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-(2-cyanocyclopentyl)-3-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide (CID 164800561) is 1-(2-cyanocyclopentyl)-3-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-cyanocyclopentyl)-3-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-cyanocyclopentyl)-3-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide is N#CC1CCCC1n1cc(C(N)=O)c(Nc2ccc3c(c2)C=CB(O)O3)n1.
What is the InChIKey of 1-(2-cyanocyclopentyl)-3-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?
The InChIKey is BWQPNCWENITYQI-UHFFFAOYSA-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).
What are the key properties of 1-(2-cyanocyclopentyl)-3-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?
1-(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-(2-cyanocyclopentyl)-3-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 164800561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).