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

C17H18BN5O3 — CID 175521148

IUPAC1-[(1R,2R)-2-cyanocyclopentyl]-3-[(2-hydroxy-3H-1,2-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide
SMILESN#C[C@@H]1CCC[C@H]1n1cc(C(N)=O)c(Nc2ccc3c(c2)OB(O)C3)n1
InChIInChI=1S/C17H18BN5O3/c19-8-11-2-1-3-14(11)23-9-13(16(20)24)17(22-23)21-12-5-4-10-7-18(25)26-15(10)6-12/h4-6,9,11,14,25H,1-3,7H2,(H2,20,24)(H,21,22)/t11-,14+/m0/s1
InChIKeyVNZOOHWCAWDFHF-SMDDNHRTSA-N
MW351.18 g/mol
LogP1.54
Rot. Bonds4

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

1-[(1R,2R)-2-cyanocyclopentyl]-3-[(2-hydroxy-3H-1,2-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide (PubChem CID 175521148) has the molecular formula C17H18BN5O3 and a molecular weight of 351.18 g/mol. Its IUPAC name is 1-[(1R,2R)-2-cyanocyclopentyl]-3-[(2-hydroxy-3H-1,2-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1R,2R)-2-cyanocyclopentyl]-3-[(2-hydroxy-3H-1,2-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide
PubChem CID175521148
Molecular FormulaC17H18BN5O3
Molecular Weight351.18 g/mol
Exact Mass351.15
IUPAC Name1-[(1R,2R)-2-cyanocyclopentyl]-3-[(2-hydroxy-3H-1,2-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide
SMILESN#C[C@@H]1CCC[C@H]1n1cc(C(N)=O)c(Nc2ccc3c(c2)OB(O)C3)n1
InChIInChI=1S/C17H18BN5O3/c19-8-11-2-1-3-14(11)23-9-13(16(20)24)17(22-23)21-12-5-4-10-7-18(25)26-15(10)6-12/h4-6,9,11,14,25H,1-3,7H2,(H2,20,24)(H,21,22)/t11-,14+/m0/s1
InChIKeyVNZOOHWCAWDFHF-SMDDNHRTSA-N
XLogP1.54
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 ≤ 51.54
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)-2-cyanocyclopentyl]-3-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 174013096
1-[(2S)-2-cyanocyclopentyl]-3-[(2-hydroxy-4-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 164542810
1-[(1S,2S)-2-cyanocyclopentyl]-3-[(2-hydroxy-3-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 174013122
3-(4-acetylanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
CID 89471116
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
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-[(1S)-2-cyanocyclohexyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]pyrazole-4-carboxamide
CID 130285533
1-(2-cyanocyclohexyl)-3-(pyridin-3-ylamino)pyrazole-4-carboxamide
CID 123527862
1-[(1S,2S)-2-cyanocyclohexyl]-3-[(5-methyl-3-pyridinyl)amino]pyrazole-4-carboxamide
CID 90355888
1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide
CID 174012995
1-(2-cyanocyclopentyl)-3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 164800519

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-cyanocyclopentyl]-3-[(2-hydroxy-3H-1,2-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1R,2R)-2-cyanocyclopentyl]-3-[(2-hydroxy-3H-1,2-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide (CID 175521148) is 1-[(1R,2R)-2-cyanocyclopentyl]-3-[(2-hydroxy-3H-1,2-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1R,2R)-2-cyanocyclopentyl]-3-[(2-hydroxy-3H-1,2-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1R,2R)-2-cyanocyclopentyl]-3-[(2-hydroxy-3H-1,2-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide is N#C[C@@H]1CCC[C@H]1n1cc(C(N)=O)c(Nc2ccc3c(c2)OB(O)C3)n1.
What is the InChIKey of 1-[(1R,2R)-2-cyanocyclopentyl]-3-[(2-hydroxy-3H-1,2-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide?
The InChIKey is VNZOOHWCAWDFHF-SMDDNHRTSA-N. The full InChI is InChI=1S/C17H18BN5O3/c19-8-11-2-1-3-14(11)23-9-13(16(20)24)17(22-23)21-12-5-4-10-7-18(25)26-15(10)6-12/h4-6,9,11,14,25H,1-3,7H2,(H2,20,24)(H,21,22)/t11-,14+/m0/s1.
What are the key properties of 1-[(1R,2R)-2-cyanocyclopentyl]-3-[(2-hydroxy-3H-1,2-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide?
1-[(1R,2R)-2-cyanocyclopentyl]-3-[(2-hydroxy-3H-1,2-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide has a molecular weight of 351.18 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-cyanocyclopentyl]-3-[(2-hydroxy-3H-1,2-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 175521148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).