(4-bromo-1-methylpyrazol-5-yl)-(5-methyloxolan-3-yl)methanone

C10H13BrN2O2 — CID 115814808

IUPAC(4-bromo-1-methylpyrazol-5-yl)-(5-methyloxolan-3-yl)methanone
SMILESCC1CC(C(=O)c2c(Br)cnn2C)CO1
InChIInChI=1S/C10H13BrN2O2/c1-6-3-7(5-15-6)10(14)9-8(11)4-12-13(9)2/h4,6-7H,3,5H2,1-2H3
InChIKeyBNDZTMNBWMFQCM-UHFFFAOYSA-N
MW273.13 g/mol
LogP1.79
Rot. Bonds2

About (4-bromo-1-methylpyrazol-5-yl)-(5-methyloxolan-3-yl)methanone

(4-bromo-1-methylpyrazol-5-yl)-(5-methyloxolan-3-yl)methanone (PubChem CID 115814808) has the molecular formula C10H13BrN2O2 and a molecular weight of 273.13 g/mol. Its IUPAC name is (4-bromo-1-methylpyrazol-5-yl)-(5-methyloxolan-3-yl)methanone.

Molecular Properties

Compound Name(4-bromo-1-methylpyrazol-5-yl)-(5-methyloxolan-3-yl)methanone
PubChem CID115814808
Molecular FormulaC10H13BrN2O2
Molecular Weight273.13 g/mol
Exact Mass272.02
IUPAC Name(4-bromo-1-methylpyrazol-5-yl)-(5-methyloxolan-3-yl)methanone
SMILESCC1CC(C(=O)c2c(Br)cnn2C)CO1
InChIInChI=1S/C10H13BrN2O2/c1-6-3-7(5-15-6)10(14)9-8(11)4-12-13(9)2/h4,6-7H,3,5H2,1-2H3
InChIKeyBNDZTMNBWMFQCM-UHFFFAOYSA-N
XLogP1.79
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-methylpyrazol-5-yl)-(5-methyloxolan-3-yl)methanone?
The IUPAC name of (4-bromo-1-methylpyrazol-5-yl)-(5-methyloxolan-3-yl)methanone (CID 115814808) is (4-bromo-1-methylpyrazol-5-yl)-(5-methyloxolan-3-yl)methanone.
What is the SMILES notation for (4-bromo-1-methylpyrazol-5-yl)-(5-methyloxolan-3-yl)methanone?
The canonical SMILES for (4-bromo-1-methylpyrazol-5-yl)-(5-methyloxolan-3-yl)methanone is CC1CC(C(=O)c2c(Br)cnn2C)CO1.
What is the InChIKey of (4-bromo-1-methylpyrazol-5-yl)-(5-methyloxolan-3-yl)methanone?
The InChIKey is BNDZTMNBWMFQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O2/c1-6-3-7(5-15-6)10(14)9-8(11)4-12-13(9)2/h4,6-7H,3,5H2,1-2H3.
What are the key properties of (4-bromo-1-methylpyrazol-5-yl)-(5-methyloxolan-3-yl)methanone?
(4-bromo-1-methylpyrazol-5-yl)-(5-methyloxolan-3-yl)methanone has a molecular weight of 273.13 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-methylpyrazol-5-yl)-(5-methyloxolan-3-yl)methanone is sourced from PubChem (CID 115814808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).