4-(4-bromo-1-propylpyrazol-5-yl)-2,6-dimethyloxan-4-ol

C13H21BrN2O2 — CID 114637699

IUPAC4-(4-bromo-1-propylpyrazol-5-yl)-2,6-dimethyloxan-4-ol
SMILESCCCn1ncc(Br)c1C1(O)CC(C)OC(C)C1
InChIInChI=1S/C13H21BrN2O2/c1-4-5-16-12(11(14)8-15-16)13(17)6-9(2)18-10(3)7-13/h8-10,17H,4-7H2,1-3H3
InChIKeyPXGQAXLSUAVNRA-UHFFFAOYSA-N
MW317.23 g/mol
LogP2.83
Rot. Bonds3

About 4-(4-bromo-1-propylpyrazol-5-yl)-2,6-dimethyloxan-4-ol

4-(4-bromo-1-propylpyrazol-5-yl)-2,6-dimethyloxan-4-ol (PubChem CID 114637699) has the molecular formula C13H21BrN2O2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 4-(4-bromo-1-propylpyrazol-5-yl)-2,6-dimethyloxan-4-ol.

Molecular Properties

Compound Name4-(4-bromo-1-propylpyrazol-5-yl)-2,6-dimethyloxan-4-ol
PubChem CID114637699
Molecular FormulaC13H21BrN2O2
Molecular Weight317.23 g/mol
Exact Mass316.08
IUPAC Name4-(4-bromo-1-propylpyrazol-5-yl)-2,6-dimethyloxan-4-ol
SMILESCCCn1ncc(Br)c1C1(O)CC(C)OC(C)C1
InChIInChI=1S/C13H21BrN2O2/c1-4-5-16-12(11(14)8-15-16)13(17)6-9(2)18-10(3)7-13/h8-10,17H,4-7H2,1-3H3
InChIKeyPXGQAXLSUAVNRA-UHFFFAOYSA-N
XLogP2.83
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromo-1-propylpyrazol-5-yl)-1,1-dioxothiolan-3-ol
CID 114633916
3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-8-azabicyclo[3.2.1]octan-3-ol
CID 114634004
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-propan-2-ylcyclobutan-1-ol
CID 103564281
4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-ethyl-2-methyloxan-4-ol
CID 114635862
4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethyloxan-4-ol
CID 114635847
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylcyclohexan-1-ol
CID 114635932
4-bromo-5-(oxiran-2-ylmethyl)-1-propylpyrazole
CID 114667610
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4,4-dimethylcycloheptan-1-ol
CID 114636278
3-(4-chloro-1-propylpyrazol-5-yl)-2-methyloxolan-3-ol
CID 114637906
4-bromo-1-ethyl-5-[(1S,4R,5S)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]pyrazole
CID 125427211
4-bromo-1-ethyl-5-[(1S,4S,5R)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]pyrazole
CID 125427212
1-(4-bromo-1-propylpyrazol-5-yl)-2-(1,3-dioxolan-2-yl)ethanone
CID 103543836

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-1-propylpyrazol-5-yl)-2,6-dimethyloxan-4-ol?
The IUPAC name of 4-(4-bromo-1-propylpyrazol-5-yl)-2,6-dimethyloxan-4-ol (CID 114637699) is 4-(4-bromo-1-propylpyrazol-5-yl)-2,6-dimethyloxan-4-ol.
What is the SMILES notation for 4-(4-bromo-1-propylpyrazol-5-yl)-2,6-dimethyloxan-4-ol?
The canonical SMILES for 4-(4-bromo-1-propylpyrazol-5-yl)-2,6-dimethyloxan-4-ol is CCCn1ncc(Br)c1C1(O)CC(C)OC(C)C1.
What is the InChIKey of 4-(4-bromo-1-propylpyrazol-5-yl)-2,6-dimethyloxan-4-ol?
The InChIKey is PXGQAXLSUAVNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2/c1-4-5-16-12(11(14)8-15-16)13(17)6-9(2)18-10(3)7-13/h8-10,17H,4-7H2,1-3H3.
What are the key properties of 4-(4-bromo-1-propylpyrazol-5-yl)-2,6-dimethyloxan-4-ol?
4-(4-bromo-1-propylpyrazol-5-yl)-2,6-dimethyloxan-4-ol has a molecular weight of 317.23 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-1-propylpyrazol-5-yl)-2,6-dimethyloxan-4-ol is sourced from PubChem (CID 114637699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).