[(1R)-1-[(3-cyclohexyl-1-methylpyrazole-5-carbonyl)amino]-3-methylbutyl]boronic acid

C16H28BN3O3 — CID 177377110

IUPAC[(1R)-1-[(3-cyclohexyl-1-methylpyrazole-5-carbonyl)amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)c1cc(C2CCCCC2)nn1C)B(O)O
InChIInChI=1S/C16H28BN3O3/c1-11(2)9-15(17(22)23)18-16(21)14-10-13(19-20(14)3)12-7-5-4-6-8-12/h10-12,15,22-23H,4-9H2,1-3H3,(H,18,21)/t15-/m0/s1
InChIKeyDOSZXVDPLQJPSQ-HNNXBMFYSA-N
MW321.23 g/mol
LogP1.62
Rot. Bonds6

About [(1R)-1-[(3-cyclohexyl-1-methylpyrazole-5-carbonyl)amino]-3-methylbutyl]boronic acid

[(1R)-1-[(3-cyclohexyl-1-methylpyrazole-5-carbonyl)amino]-3-methylbutyl]boronic acid (PubChem CID 177377110) has the molecular formula C16H28BN3O3 and a molecular weight of 321.23 g/mol. Its IUPAC name is [(1R)-1-[(3-cyclohexyl-1-methylpyrazole-5-carbonyl)amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[(3-cyclohexyl-1-methylpyrazole-5-carbonyl)amino]-3-methylbutyl]boronic acid
PubChem CID177377110
Molecular FormulaC16H28BN3O3
Molecular Weight321.23 g/mol
Exact Mass321.22
IUPAC Name[(1R)-1-[(3-cyclohexyl-1-methylpyrazole-5-carbonyl)amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)c1cc(C2CCCCC2)nn1C)B(O)O
InChIInChI=1S/C16H28BN3O3/c1-11(2)9-15(17(22)23)18-16(21)14-10-13(19-20(14)3)12-7-5-4-6-8-12/h10-12,15,22-23H,4-9H2,1-3H3,(H,18,21)/t15-/m0/s1
InChIKeyDOSZXVDPLQJPSQ-HNNXBMFYSA-N
XLogP1.62
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.23
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

LmCPB-IN-1
CID 145974244
N,3-ditert-butyl-1-pentylpyrazole-5-carboxamide
CID 141747275
3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-methylpyrazole-5-carboxamide
CID 162660749
3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1-methylpyrazole-5-carboxamide
CID 162665461
N,5-ditert-butyl-1-pentylpyrazole-3-carboxamide
CID 162668036
N-(1-hydroxy-2-methylpropan-2-yl)-1-pentyl-5-propan-2-ylpyrazole-3-carboxamide
CID 162672197
5-tert-butyl-N-cyclohexyl-1-pentylpyrazole-3-carboxamide
CID 162677250
5-[2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)-1-methylpyrazole-3-carboxamide
CID 118433286
N-isopropyl-1'-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-1,4'-bipiperidine-4-carboxamide
CID 16192070
5-(2-aminocyclopropyl)-N-(4,4-difluorocyclohexyl)-1-methylpyrazole-3-carboxamide
CID 118433073
N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3-cyclopropyl-1-methylpyrazole-5-carboxamide
CID 126736716
3-tert-butyl-N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-methylpyrazole-5-carboxamide
CID 126736769

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(3-cyclohexyl-1-methylpyrazole-5-carbonyl)amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[(3-cyclohexyl-1-methylpyrazole-5-carbonyl)amino]-3-methylbutyl]boronic acid (CID 177377110) is [(1R)-1-[(3-cyclohexyl-1-methylpyrazole-5-carbonyl)amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[(3-cyclohexyl-1-methylpyrazole-5-carbonyl)amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[(3-cyclohexyl-1-methylpyrazole-5-carbonyl)amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)c1cc(C2CCCCC2)nn1C)B(O)O.
What is the InChIKey of [(1R)-1-[(3-cyclohexyl-1-methylpyrazole-5-carbonyl)amino]-3-methylbutyl]boronic acid?
The InChIKey is DOSZXVDPLQJPSQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H28BN3O3/c1-11(2)9-15(17(22)23)18-16(21)14-10-13(19-20(14)3)12-7-5-4-6-8-12/h10-12,15,22-23H,4-9H2,1-3H3,(H,18,21)/t15-/m0/s1.
What are the key properties of [(1R)-1-[(3-cyclohexyl-1-methylpyrazole-5-carbonyl)amino]-3-methylbutyl]boronic acid?
[(1R)-1-[(3-cyclohexyl-1-methylpyrazole-5-carbonyl)amino]-3-methylbutyl]boronic acid has a molecular weight of 321.23 g/mol, XLogP of 1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(3-cyclohexyl-1-methylpyrazole-5-carbonyl)amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 177377110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).