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

C12H17BrN2O2 — CID 115804718

IUPAC(4-bromo-1-propylpyrazol-5-yl)-(oxan-2-yl)methanone
SMILESCCCn1ncc(Br)c1C(=O)C1CCCCO1
InChIInChI=1S/C12H17BrN2O2/c1-2-6-15-11(9(13)8-14-15)12(16)10-5-3-4-7-17-10/h8,10H,2-7H2,1H3
InChIKeyQTASPFDDIGBEGB-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.81
Rot. Bonds4

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

(4-bromo-1-propylpyrazol-5-yl)-(oxan-2-yl)methanone (PubChem CID 115804718) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is (4-bromo-1-propylpyrazol-5-yl)-(oxan-2-yl)methanone.

Molecular Properties

Compound Name(4-bromo-1-propylpyrazol-5-yl)-(oxan-2-yl)methanone
PubChem CID115804718
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name(4-bromo-1-propylpyrazol-5-yl)-(oxan-2-yl)methanone
SMILESCCCn1ncc(Br)c1C(=O)C1CCCCO1
InChIInChI=1S/C12H17BrN2O2/c1-2-6-15-11(9(13)8-14-15)12(16)10-5-3-4-7-17-10/h8,10H,2-7H2,1H3
InChIKeyQTASPFDDIGBEGB-UHFFFAOYSA-N
XLogP2.81
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-propylpyrazol-5-yl)-(oxan-2-yl)methanone?
The IUPAC name of (4-bromo-1-propylpyrazol-5-yl)-(oxan-2-yl)methanone (CID 115804718) is (4-bromo-1-propylpyrazol-5-yl)-(oxan-2-yl)methanone.
What is the SMILES notation for (4-bromo-1-propylpyrazol-5-yl)-(oxan-2-yl)methanone?
The canonical SMILES for (4-bromo-1-propylpyrazol-5-yl)-(oxan-2-yl)methanone is CCCn1ncc(Br)c1C(=O)C1CCCCO1.
What is the InChIKey of (4-bromo-1-propylpyrazol-5-yl)-(oxan-2-yl)methanone?
The InChIKey is QTASPFDDIGBEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-2-6-15-11(9(13)8-14-15)12(16)10-5-3-4-7-17-10/h8,10H,2-7H2,1H3.
What are the key properties of (4-bromo-1-propylpyrazol-5-yl)-(oxan-2-yl)methanone?
(4-bromo-1-propylpyrazol-5-yl)-(oxan-2-yl)methanone has a molecular weight of 301.18 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-propylpyrazol-5-yl)-(oxan-2-yl)methanone is sourced from PubChem (CID 115804718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).