1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(oxolan-3-yl)propan-2-ol

C12H19BrN2O2 — CID 113362040

IUPAC1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(oxolan-3-yl)propan-2-ol
SMILESCc1nn(C)c(CC(O)CC2CCOC2)c1Br
InChIInChI=1S/C12H19BrN2O2/c1-8-12(13)11(15(2)14-8)6-10(16)5-9-3-4-17-7-9/h9-10,16H,3-7H2,1-2H3
InChIKeyGAKRIRMJZMZPBH-UHFFFAOYSA-N
MW303.20 g/mol
LogP1.82
Rot. Bonds4

About 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(oxolan-3-yl)propan-2-ol

1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(oxolan-3-yl)propan-2-ol (PubChem CID 113362040) has the molecular formula C12H19BrN2O2 and a molecular weight of 303.20 g/mol. Its IUPAC name is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(oxolan-3-yl)propan-2-ol.

Molecular Properties

Compound Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(oxolan-3-yl)propan-2-ol
PubChem CID113362040
Molecular FormulaC12H19BrN2O2
Molecular Weight303.20 g/mol
Exact Mass302.06
IUPAC Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(oxolan-3-yl)propan-2-ol
SMILESCc1nn(C)c(CC(O)CC2CCOC2)c1Br
InChIInChI=1S/C12H19BrN2O2/c1-8-12(13)11(15(2)14-8)6-10(16)5-9-3-4-17-7-9/h9-10,16H,3-7H2,1-2H3
InChIKeyGAKRIRMJZMZPBH-UHFFFAOYSA-N
XLogP1.82
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methyloxan-4-amine
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1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4,4-dimethylpentane-2,3-diol
CID 103457086
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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(oxolan-3-yl)propan-2-ol?
The IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(oxolan-3-yl)propan-2-ol (CID 113362040) is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(oxolan-3-yl)propan-2-ol.
What is the SMILES notation for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(oxolan-3-yl)propan-2-ol?
The canonical SMILES for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(oxolan-3-yl)propan-2-ol is Cc1nn(C)c(CC(O)CC2CCOC2)c1Br.
What is the InChIKey of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(oxolan-3-yl)propan-2-ol?
The InChIKey is GAKRIRMJZMZPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2/c1-8-12(13)11(15(2)14-8)6-10(16)5-9-3-4-17-7-9/h9-10,16H,3-7H2,1-2H3.
What are the key properties of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(oxolan-3-yl)propan-2-ol?
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(oxolan-3-yl)propan-2-ol has a molecular weight of 303.20 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 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)-3-(oxolan-3-yl)propan-2-ol is sourced from PubChem (CID 113362040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).