1-[(1S,2S)-2-cyanocyclopentyl]-3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide

C19H19BFN5O3 — CID 164542934

IUPAC1-[(1S,2S)-2-cyanocyclopentyl]-3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
SMILESCC1=Cc2cc(Nc3nn([C@H]4CCC[C@@H]4C#N)cc3C(N)=O)cc(F)c2OB1O
InChIInChI=1S/C19H19BFN5O3/c1-10-5-12-6-13(7-15(21)17(12)29-20(10)28)24-19-14(18(23)27)9-26(25-19)16-4-2-3-11(16)8-22/h5-7,9,11,16,28H,2-4H2,1H3,(H2,23,27)(H,24,25)/t11-,16+/m1/s1
InChIKeyRNLDTJWZYUHMMQ-BZNIZROVSA-N
MW395.20 g/mol
LogP2.54
Rot. Bonds4

About 1-[(1S,2S)-2-cyanocyclopentyl]-3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide

1-[(1S,2S)-2-cyanocyclopentyl]-3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide (PubChem CID 164542934) has the molecular formula C19H19BFN5O3 and a molecular weight of 395.20 g/mol. Its IUPAC name is 1-[(1S,2S)-2-cyanocyclopentyl]-3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S)-2-cyanocyclopentyl]-3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
PubChem CID164542934
Molecular FormulaC19H19BFN5O3
Molecular Weight395.20 g/mol
Exact Mass395.16
IUPAC Name1-[(1S,2S)-2-cyanocyclopentyl]-3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
SMILESCC1=Cc2cc(Nc3nn([C@H]4CCC[C@@H]4C#N)cc3C(N)=O)cc(F)c2OB1O
InChIInChI=1S/C19H19BFN5O3/c1-10-5-12-6-13(7-15(21)17(12)29-20(10)28)24-19-14(18(23)27)9-26(25-19)16-4-2-3-11(16)8-22/h5-7,9,11,16,28H,2-4H2,1H3,(H2,23,27)(H,24,25)/t11-,16+/m1/s1
InChIKeyRNLDTJWZYUHMMQ-BZNIZROVSA-N
XLogP2.54
TPSA126.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.20
LogP ≤ 52.54
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-(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-(2-Cyanocyclopentyl)-3-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 164800561
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)-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-[(1S,2S)-2-cyanocyclopentyl]-3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2S)-2-cyanocyclopentyl]-3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide (CID 164542934) is 1-[(1S,2S)-2-cyanocyclopentyl]-3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S)-2-cyanocyclopentyl]-3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2S)-2-cyanocyclopentyl]-3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide is CC1=Cc2cc(Nc3nn([C@H]4CCC[C@@H]4C#N)cc3C(N)=O)cc(F)c2OB1O.
What is the InChIKey of 1-[(1S,2S)-2-cyanocyclopentyl]-3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?
The InChIKey is RNLDTJWZYUHMMQ-BZNIZROVSA-N. The full InChI is InChI=1S/C19H19BFN5O3/c1-10-5-12-6-13(7-15(21)17(12)29-20(10)28)24-19-14(18(23)27)9-26(25-19)16-4-2-3-11(16)8-22/h5-7,9,11,16,28H,2-4H2,1H3,(H2,23,27)(H,24,25)/t11-,16+/m1/s1.
What are the key properties of 1-[(1S,2S)-2-cyanocyclopentyl]-3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?
1-[(1S,2S)-2-cyanocyclopentyl]-3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide has a molecular weight of 395.20 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-cyanocyclopentyl]-3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 164542934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).