1-(4-bromo-1-propylpyrazol-5-yl)-2-(oxan-2-yl)ethanone

C13H19BrN2O2 — CID 114642345

IUPAC1-(4-bromo-1-propylpyrazol-5-yl)-2-(oxan-2-yl)ethanone
SMILESCCCn1ncc(Br)c1C(=O)CC1CCCCO1
InChIInChI=1S/C13H19BrN2O2/c1-2-6-16-13(11(14)9-15-16)12(17)8-10-5-3-4-7-18-10/h9-10H,2-8H2,1H3
InChIKeyUEEQKGPPDXCFOB-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.20
Rot. Bonds5

About 1-(4-bromo-1-propylpyrazol-5-yl)-2-(oxan-2-yl)ethanone

1-(4-bromo-1-propylpyrazol-5-yl)-2-(oxan-2-yl)ethanone (PubChem CID 114642345) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 1-(4-bromo-1-propylpyrazol-5-yl)-2-(oxan-2-yl)ethanone.

Molecular Properties

Compound Name1-(4-bromo-1-propylpyrazol-5-yl)-2-(oxan-2-yl)ethanone
PubChem CID114642345
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name1-(4-bromo-1-propylpyrazol-5-yl)-2-(oxan-2-yl)ethanone
SMILESCCCn1ncc(Br)c1C(=O)CC1CCCCO1
InChIInChI=1S/C13H19BrN2O2/c1-2-6-16-13(11(14)9-15-16)12(17)8-10-5-3-4-7-18-10/h9-10H,2-8H2,1H3
InChIKeyUEEQKGPPDXCFOB-UHFFFAOYSA-N
XLogP3.20
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-1-propylpyrazol-5-yl)-2-(1,3-dioxolan-2-yl)ethanone
CID 103543836
(4-bromo-1-propylpyrazol-5-yl)-(oxan-2-yl)methanone
CID 115804718
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(oxan-2-yl)ethanone
CID 114642354
1-(4-bromo-1-ethylpyrazol-5-yl)-2-(1,3-dioxolan-2-yl)ethanone
CID 103543833
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-bromo-1-propylpyrazol-5-yl)ethanone
CID 114670083
(4-bromo-1-propylpyrazol-5-yl)-(3-methyloxolan-2-yl)methanone
CID 115804474
N-[1-(4-bromo-1-propylpyrazol-5-yl)-2-(oxan-2-yl)ethyl]propan-1-amine
CID 114660477
1-(4-bromo-1-propylpyrazol-5-yl)-2-(ethylamino)ethanone
CID 114668844
4-bromo-1-ethyl-N-(oxolan-2-ylmethyl)pyrazole-5-carboxamide
CID 19476591
1-(4-bromo-1-propylpyrazol-5-yl)-2-(dimethylamino)ethanone
CID 114641322
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-cycloheptylethanone
CID 115805876
1-(4-chloro-1-propylpyrazol-5-yl)-2-morpholin-2-ylethanone
CID 114669990

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-propylpyrazol-5-yl)-2-(oxan-2-yl)ethanone?
The IUPAC name of 1-(4-bromo-1-propylpyrazol-5-yl)-2-(oxan-2-yl)ethanone (CID 114642345) is 1-(4-bromo-1-propylpyrazol-5-yl)-2-(oxan-2-yl)ethanone.
What is the SMILES notation for 1-(4-bromo-1-propylpyrazol-5-yl)-2-(oxan-2-yl)ethanone?
The canonical SMILES for 1-(4-bromo-1-propylpyrazol-5-yl)-2-(oxan-2-yl)ethanone is CCCn1ncc(Br)c1C(=O)CC1CCCCO1.
What is the InChIKey of 1-(4-bromo-1-propylpyrazol-5-yl)-2-(oxan-2-yl)ethanone?
The InChIKey is UEEQKGPPDXCFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-2-6-16-13(11(14)9-15-16)12(17)8-10-5-3-4-7-18-10/h9-10H,2-8H2,1H3.
What are the key properties of 1-(4-bromo-1-propylpyrazol-5-yl)-2-(oxan-2-yl)ethanone?
1-(4-bromo-1-propylpyrazol-5-yl)-2-(oxan-2-yl)ethanone has a molecular weight of 315.21 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-propylpyrazol-5-yl)-2-(oxan-2-yl)ethanone is sourced from PubChem (CID 114642345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).