1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4,4-dimethylpentane-2,3-diol

C12H21BrN2O2 — CID 103457086

IUPAC1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4,4-dimethylpentane-2,3-diol
SMILESCc1nn(C)c(CC(O)C(O)C(C)(C)C)c1Br
InChIInChI=1S/C12H21BrN2O2/c1-7-10(13)8(15(5)14-7)6-9(16)11(17)12(2,3)4/h9,11,16-17H,6H2,1-5H3
InChIKeyITMYJDMTWJZNNI-UHFFFAOYSA-N
MW305.22 g/mol
LogP1.80
Rot. Bonds3

About 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4,4-dimethylpentane-2,3-diol

1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4,4-dimethylpentane-2,3-diol (PubChem CID 103457086) has the molecular formula C12H21BrN2O2 and a molecular weight of 305.22 g/mol. Its IUPAC name is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4,4-dimethylpentane-2,3-diol.

Molecular Properties

Compound Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4,4-dimethylpentane-2,3-diol
PubChem CID103457086
Molecular FormulaC12H21BrN2O2
Molecular Weight305.22 g/mol
Exact Mass304.08
IUPAC Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4,4-dimethylpentane-2,3-diol
SMILESCc1nn(C)c(CC(O)C(O)C(C)(C)C)c1Br
InChIInChI=1S/C12H21BrN2O2/c1-7-10(13)8(15(5)14-7)6-9(16)11(17)12(2,3)4/h9,11,16-17H,6H2,1-5H3
InChIKeyITMYJDMTWJZNNI-UHFFFAOYSA-N
XLogP1.80
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(dimethylamino)propan-2-ol
CID 79088051
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5,5,5-trifluoropentan-2-ol
CID 79954429
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol
CID 105108326
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-cyclopentylpropan-2-ol
CID 115814579
4-bromo-5-(3-bromo-2-methylpropyl)-1,3-dimethylpyrazole
CID 66049822
3-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-methoxy-1-phenylpropan-2-ol
CID 116756796
1-amino-3-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-methylpropan-2-ol
CID 66039829
2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbutan-1-ol
CID 66058119
1-[2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-hydroxyethyl]cyclopentan-1-ol
CID 103448231
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-cyclooctylethanol
CID 80603146
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1,4-dimethylpiperazin-2-yl)ethanol
CID 79659153
2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-ethyl-2,3-dimethylbutan-1-amine
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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4,4-dimethylpentane-2,3-diol?
The IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4,4-dimethylpentane-2,3-diol (CID 103457086) is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4,4-dimethylpentane-2,3-diol.
What is the SMILES notation for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4,4-dimethylpentane-2,3-diol?
The canonical SMILES for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4,4-dimethylpentane-2,3-diol is Cc1nn(C)c(CC(O)C(O)C(C)(C)C)c1Br.
What is the InChIKey of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4,4-dimethylpentane-2,3-diol?
The InChIKey is ITMYJDMTWJZNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2O2/c1-7-10(13)8(15(5)14-7)6-9(16)11(17)12(2,3)4/h9,11,16-17H,6H2,1-5H3.
What are the key properties of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4,4-dimethylpentane-2,3-diol?
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4,4-dimethylpentane-2,3-diol has a molecular weight of 305.22 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4,4-dimethylpentane-2,3-diol is sourced from PubChem (CID 103457086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).