(4-bromo-1-butan-2-ylpyrazol-5-yl)methanol

C8H13BrN2O — CID 132586797

IUPAC(4-bromo-1-butan-2-ylpyrazol-5-yl)methanol
SMILESCCC(C)n1ncc(Br)c1CO
InChIInChI=1S/C8H13BrN2O/c1-3-6(2)11-8(5-12)7(9)4-10-11/h4,6,12H,3,5H2,1-2H3
InChIKeyYBHSBOQLPBFYTL-UHFFFAOYSA-N
MW233.11 g/mol
LogP2.11
Rot. Bonds3

About (4-bromo-1-butan-2-ylpyrazol-5-yl)methanol

(4-bromo-1-butan-2-ylpyrazol-5-yl)methanol (PubChem CID 132586797) has the molecular formula C8H13BrN2O and a molecular weight of 233.11 g/mol. Its IUPAC name is (4-bromo-1-butan-2-ylpyrazol-5-yl)methanol.

Molecular Properties

Compound Name(4-bromo-1-butan-2-ylpyrazol-5-yl)methanol
PubChem CID132586797
Molecular FormulaC8H13BrN2O
Molecular Weight233.11 g/mol
Exact Mass232.02
IUPAC Name(4-bromo-1-butan-2-ylpyrazol-5-yl)methanol
SMILESCCC(C)n1ncc(Br)c1CO
InChIInChI=1S/C8H13BrN2O/c1-3-6(2)11-8(5-12)7(9)4-10-11/h4,6,12H,3,5H2,1-2H3
InChIKeyYBHSBOQLPBFYTL-UHFFFAOYSA-N
XLogP2.11
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.11
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1-butan-2-yl-5-(2-methylpropoxymethyl)pyrazole
CID 122171107
4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylic acid
CID 28842011
ethyl 4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylate
CID 121300379
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)butane-1,2-diol
CID 103454535
3-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-methylpropanoic acid
CID 83845216
2-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methylpentan-2-ol
CID 114633735
4-(4-bromo-1-propan-2-ylpyrazol-5-yl)butanoic acid
CID 83904327
N-[(1-butan-2-yl-5-propylpyrazol-4-yl)methyl]propan-2-amine
CID 66440544
4-bromo-1-[(2S)-butan-2-yl]pyrazole
CID 51892128
4-bromo-1,5-diethylpyrazole
CID 66959053
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)pentan-1-ol
CID 114635608
1-butan-2-yl-5-(ethoxymethyl)pyrazole-4-sulfonyl chloride
CID 122171146

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-butan-2-ylpyrazol-5-yl)methanol?
The IUPAC name of (4-bromo-1-butan-2-ylpyrazol-5-yl)methanol (CID 132586797) is (4-bromo-1-butan-2-ylpyrazol-5-yl)methanol.
What is the SMILES notation for (4-bromo-1-butan-2-ylpyrazol-5-yl)methanol?
The canonical SMILES for (4-bromo-1-butan-2-ylpyrazol-5-yl)methanol is CCC(C)n1ncc(Br)c1CO.
What is the InChIKey of (4-bromo-1-butan-2-ylpyrazol-5-yl)methanol?
The InChIKey is YBHSBOQLPBFYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN2O/c1-3-6(2)11-8(5-12)7(9)4-10-11/h4,6,12H,3,5H2,1-2H3.
What are the key properties of (4-bromo-1-butan-2-ylpyrazol-5-yl)methanol?
(4-bromo-1-butan-2-ylpyrazol-5-yl)methanol has a molecular weight of 233.11 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-butan-2-ylpyrazol-5-yl)methanol is sourced from PubChem (CID 132586797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).