2-(4-bromo-1-propan-2-ylpyrazol-5-yl)heptan-2-ol

C13H23BrN2O — CID 114637132

IUPAC2-(4-bromo-1-propan-2-ylpyrazol-5-yl)heptan-2-ol
SMILESCCCCCC(C)(O)c1c(Br)cnn1C(C)C
InChIInChI=1S/C13H23BrN2O/c1-5-6-7-8-13(4,17)12-11(14)9-15-16(12)10(2)3/h9-10,17H,5-8H2,1-4H3
InChIKeyLVDIFIHKKNWHAF-UHFFFAOYSA-N
MW303.24 g/mol
LogP4.01
Rot. Bonds6

About 2-(4-bromo-1-propan-2-ylpyrazol-5-yl)heptan-2-ol

2-(4-bromo-1-propan-2-ylpyrazol-5-yl)heptan-2-ol (PubChem CID 114637132) has the molecular formula C13H23BrN2O and a molecular weight of 303.24 g/mol. Its IUPAC name is 2-(4-bromo-1-propan-2-ylpyrazol-5-yl)heptan-2-ol.

Molecular Properties

Compound Name2-(4-bromo-1-propan-2-ylpyrazol-5-yl)heptan-2-ol
PubChem CID114637132
Molecular FormulaC13H23BrN2O
Molecular Weight303.24 g/mol
Exact Mass302.10
IUPAC Name2-(4-bromo-1-propan-2-ylpyrazol-5-yl)heptan-2-ol
SMILESCCCCCC(C)(O)c1c(Br)cnn1C(C)C
InChIInChI=1S/C13H23BrN2O/c1-5-6-7-8-13(4,17)12-11(14)9-15-16(12)10(2)3/h9-10,17H,5-8H2,1-4H3
InChIKeyLVDIFIHKKNWHAF-UHFFFAOYSA-N
XLogP4.01
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-1-propan-2-ylpyrazol-5-yl)-1-(ethylamino)propan-2-ol
CID 114666040
2-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methylpentan-2-ol
CID 114633735
4-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,6-dimethylheptan-4-ol
CID 114865658
2-(4-methoxy-1-propan-2-ylpyrazol-5-yl)pentan-2-ol
CID 114637115
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)hexan-1-ol
CID 114635708
2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,6,6-trifluorohexan-2-ol
CID 114638620
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)pentan-1-ol
CID 114635608
2-(4-bromo-1-propan-2-ylpyrazol-5-yl)-1-phenylbutan-2-ol
CID 114636350
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-1-(3,5-difluorophenyl)ethanol
CID 114637010
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methylnonan-1-amine
CID 105041983
2-(1-methylimidazol-2-yl)heptan-2-ol
CID 80558802
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)nonylhydrazine
CID 105337039

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1-propan-2-ylpyrazol-5-yl)heptan-2-ol?
The IUPAC name of 2-(4-bromo-1-propan-2-ylpyrazol-5-yl)heptan-2-ol (CID 114637132) is 2-(4-bromo-1-propan-2-ylpyrazol-5-yl)heptan-2-ol.
What is the SMILES notation for 2-(4-bromo-1-propan-2-ylpyrazol-5-yl)heptan-2-ol?
The canonical SMILES for 2-(4-bromo-1-propan-2-ylpyrazol-5-yl)heptan-2-ol is CCCCCC(C)(O)c1c(Br)cnn1C(C)C.
What is the InChIKey of 2-(4-bromo-1-propan-2-ylpyrazol-5-yl)heptan-2-ol?
The InChIKey is LVDIFIHKKNWHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN2O/c1-5-6-7-8-13(4,17)12-11(14)9-15-16(12)10(2)3/h9-10,17H,5-8H2,1-4H3.
What are the key properties of 2-(4-bromo-1-propan-2-ylpyrazol-5-yl)heptan-2-ol?
2-(4-bromo-1-propan-2-ylpyrazol-5-yl)heptan-2-ol has a molecular weight of 303.24 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1-propan-2-ylpyrazol-5-yl)heptan-2-ol is sourced from PubChem (CID 114637132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).