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

C19H22BFN4O3 — CID 164542756

IUPAC3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]-1-[(2S)-2-methylcyclopentyl]pyrazole-4-carboxamide
SMILESCC1=Cc2cc(Nc3nn(C4CCC[C@@H]4C)cc3C(N)=O)cc(F)c2OB1O
InChIInChI=1S/C19H22BFN4O3/c1-10-4-3-5-16(10)25-9-14(18(22)26)19(24-25)23-13-7-12-6-11(2)20(27)28-17(12)15(21)8-13/h6-10,16,27H,3-5H2,1-2H3,(H2,22,26)(H,23,24)/t10-,16?/m0/s1
InChIKeyQTDYKYJCYUGCDS-VQVVDHBBSA-N
MW384.22 g/mol
LogP3.04
Rot. Bonds4

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

3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]-1-[(2S)-2-methylcyclopentyl]pyrazole-4-carboxamide (PubChem CID 164542756) has the molecular formula C19H22BFN4O3 and a molecular weight of 384.22 g/mol. Its IUPAC name is 3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]-1-[(2S)-2-methylcyclopentyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]-1-[(2S)-2-methylcyclopentyl]pyrazole-4-carboxamide
PubChem CID164542756
Molecular FormulaC19H22BFN4O3
Molecular Weight384.22 g/mol
Exact Mass384.18
IUPAC Name3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]-1-[(2S)-2-methylcyclopentyl]pyrazole-4-carboxamide
SMILESCC1=Cc2cc(Nc3nn(C4CCC[C@@H]4C)cc3C(N)=O)cc(F)c2OB1O
InChIInChI=1S/C19H22BFN4O3/c1-10-4-3-5-16(10)25-9-14(18(22)26)19(24-25)23-13-7-12-6-11(2)20(27)28-17(12)15(21)8-13/h6-10,16,27H,3-5H2,1-2H3,(H2,22,26)(H,23,24)/t10-,16?/m0/s1
InChIKeyQTDYKYJCYUGCDS-VQVVDHBBSA-N
XLogP3.04
TPSA102.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.22
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[4-(Dimethylamino)-2-methylcyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 123218732
1-[2-(Methyliminomethyl)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 123272288
1-[4-(1-Cyclopropylethylamino)-2-methylcyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 123994366
1-[(1S,2S,4R)-4-(dimethylamino)-2-methylcyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 130284956
1-[(1S,2S,4S)-4-[[(1S)-1-cyclopropylethyl]amino]-2-methylcyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 130285031
1-[(1S,2R,4R)-2-(aminomethyl)-4-(dimethylamino)cyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide
CID 130286066
3-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1-[[(4S)-4-methyloxan-3-yl]methyl]pyrazole-4-carboxamide
CID 164542689
1-(4-Cyanooxan-3-yl)-3-[[2-hydroxy-8-(trifluoromethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide
CID 164542781

Frequently Asked Questions

What is the IUPAC name of 3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]-1-[(2S)-2-methylcyclopentyl]pyrazole-4-carboxamide?
The IUPAC name of 3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]-1-[(2S)-2-methylcyclopentyl]pyrazole-4-carboxamide (CID 164542756) is 3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]-1-[(2S)-2-methylcyclopentyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]-1-[(2S)-2-methylcyclopentyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]-1-[(2S)-2-methylcyclopentyl]pyrazole-4-carboxamide is CC1=Cc2cc(Nc3nn(C4CCC[C@@H]4C)cc3C(N)=O)cc(F)c2OB1O.
What is the InChIKey of 3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]-1-[(2S)-2-methylcyclopentyl]pyrazole-4-carboxamide?
The InChIKey is QTDYKYJCYUGCDS-VQVVDHBBSA-N. The full InChI is InChI=1S/C19H22BFN4O3/c1-10-4-3-5-16(10)25-9-14(18(22)26)19(24-25)23-13-7-12-6-11(2)20(27)28-17(12)15(21)8-13/h6-10,16,27H,3-5H2,1-2H3,(H2,22,26)(H,23,24)/t10-,16?/m0/s1.
What are the key properties of 3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]-1-[(2S)-2-methylcyclopentyl]pyrazole-4-carboxamide?
3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]-1-[(2S)-2-methylcyclopentyl]pyrazole-4-carboxamide has a molecular weight of 384.22 g/mol, XLogP of 3.04, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-fluoro-2-hydroxy-3-methyl-1,2-benzoxaborinin-6-yl)amino]-1-[(2S)-2-methylcyclopentyl]pyrazole-4-carboxamide is sourced from PubChem (CID 164542756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).