[(1R)-1-[(1-cyclohexylpyrazole-4-carbonyl)amino]-3-methylbutyl]boronic acid

C15H26BN3O3 — CID 177377105

IUPAC[(1R)-1-[(1-cyclohexylpyrazole-4-carbonyl)amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)c1cnn(C2CCCCC2)c1)B(O)O
InChIInChI=1S/C15H26BN3O3/c1-11(2)8-14(16(21)22)18-15(20)12-9-17-19(10-12)13-6-4-3-5-7-13/h9-11,13-14,21-22H,3-8H2,1-2H3,(H,18,20)/t14-/m0/s1
InChIKeyKKRJCEPSZBRPLG-AWEZNQCLSA-N
MW307.20 g/mol
LogP1.54
Rot. Bonds6

About [(1R)-1-[(1-cyclohexylpyrazole-4-carbonyl)amino]-3-methylbutyl]boronic acid

[(1R)-1-[(1-cyclohexylpyrazole-4-carbonyl)amino]-3-methylbutyl]boronic acid (PubChem CID 177377105) has the molecular formula C15H26BN3O3 and a molecular weight of 307.20 g/mol. Its IUPAC name is [(1R)-1-[(1-cyclohexylpyrazole-4-carbonyl)amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[(1-cyclohexylpyrazole-4-carbonyl)amino]-3-methylbutyl]boronic acid
PubChem CID177377105
Molecular FormulaC15H26BN3O3
Molecular Weight307.20 g/mol
Exact Mass307.21
IUPAC Name[(1R)-1-[(1-cyclohexylpyrazole-4-carbonyl)amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)c1cnn(C2CCCCC2)c1)B(O)O
InChIInChI=1S/C15H26BN3O3/c1-11(2)8-14(16(21)22)18-15(20)12-9-17-19(10-12)13-6-4-3-5-7-13/h9-11,13-14,21-22H,3-8H2,1-2H3,(H,18,20)/t14-/m0/s1
InChIKeyKKRJCEPSZBRPLG-AWEZNQCLSA-N
XLogP1.54
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.20
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(1-cyclohexylpyrazole-4-carbonyl)amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[(1-cyclohexylpyrazole-4-carbonyl)amino]-3-methylbutyl]boronic acid (CID 177377105) is [(1R)-1-[(1-cyclohexylpyrazole-4-carbonyl)amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[(1-cyclohexylpyrazole-4-carbonyl)amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[(1-cyclohexylpyrazole-4-carbonyl)amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)c1cnn(C2CCCCC2)c1)B(O)O.
What is the InChIKey of [(1R)-1-[(1-cyclohexylpyrazole-4-carbonyl)amino]-3-methylbutyl]boronic acid?
The InChIKey is KKRJCEPSZBRPLG-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H26BN3O3/c1-11(2)8-14(16(21)22)18-15(20)12-9-17-19(10-12)13-6-4-3-5-7-13/h9-11,13-14,21-22H,3-8H2,1-2H3,(H,18,20)/t14-/m0/s1.
What are the key properties of [(1R)-1-[(1-cyclohexylpyrazole-4-carbonyl)amino]-3-methylbutyl]boronic acid?
[(1R)-1-[(1-cyclohexylpyrazole-4-carbonyl)amino]-3-methylbutyl]boronic acid has a molecular weight of 307.20 g/mol, XLogP of 1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(1-cyclohexylpyrazole-4-carbonyl)amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 177377105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).