1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(oxan-2-yl)butan-2-ol

C14H23BrN2O2 — CID 115814532

IUPAC1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(oxan-2-yl)butan-2-ol
SMILESCc1nn(C)c(CC(O)CCC2CCCCO2)c1Br
InChIInChI=1S/C14H23BrN2O2/c1-10-14(15)13(17(2)16-10)9-11(18)6-7-12-5-3-4-8-19-12/h11-12,18H,3-9H2,1-2H3
InChIKeyCEYNXQGOMAPFRV-UHFFFAOYSA-N
MW331.25 g/mol
LogP2.74
Rot. Bonds5

About 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(oxan-2-yl)butan-2-ol

1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(oxan-2-yl)butan-2-ol (PubChem CID 115814532) has the molecular formula C14H23BrN2O2 and a molecular weight of 331.25 g/mol. Its IUPAC name is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(oxan-2-yl)butan-2-ol.

Molecular Properties

Compound Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(oxan-2-yl)butan-2-ol
PubChem CID115814532
Molecular FormulaC14H23BrN2O2
Molecular Weight331.25 g/mol
Exact Mass330.09
IUPAC Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(oxan-2-yl)butan-2-ol
SMILESCc1nn(C)c(CC(O)CCC2CCCCO2)c1Br
InChIInChI=1S/C14H23BrN2O2/c1-10-14(15)13(17(2)16-10)9-11(18)6-7-12-5-3-4-8-19-12/h11-12,18H,3-9H2,1-2H3
InChIKeyCEYNXQGOMAPFRV-UHFFFAOYSA-N
XLogP2.74
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-cyclopentylpropan-2-ol
CID 115814579
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-cyclooctylethanol
CID 80603146
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(oxolan-3-yl)propan-2-ol
CID 113362040
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5,5,5-trifluoropentan-2-ol
CID 79954429
1-(2-methylpyrazol-3-yl)-5-(oxan-2-yl)pentan-3-ol
CID 103028043
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-(oxan-2-yl)butan-2-amine
CID 104996517
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
CID 104994465
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-(dimethylamino)propan-2-ol
CID 79088051
1-(4-methyl-1,3-thiazol-2-yl)-4-(oxan-2-yl)butan-2-ol
CID 115824182
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(2-methylphenyl)butan-2-ol
CID 105108296
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-4-(oxan-2-yl)butan-2-amine
CID 105035142

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(oxan-2-yl)butan-2-ol?
The IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(oxan-2-yl)butan-2-ol (CID 115814532) is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(oxan-2-yl)butan-2-ol.
What is the SMILES notation for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(oxan-2-yl)butan-2-ol?
The canonical SMILES for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(oxan-2-yl)butan-2-ol is Cc1nn(C)c(CC(O)CCC2CCCCO2)c1Br.
What is the InChIKey of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(oxan-2-yl)butan-2-ol?
The InChIKey is CEYNXQGOMAPFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O2/c1-10-14(15)13(17(2)16-10)9-11(18)6-7-12-5-3-4-8-19-12/h11-12,18H,3-9H2,1-2H3.
What are the key properties of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(oxan-2-yl)butan-2-ol?
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(oxan-2-yl)butan-2-ol has a molecular weight of 331.25 g/mol, XLogP of 2.74, 5 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)-4-(oxan-2-yl)butan-2-ol is sourced from PubChem (CID 115814532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).