3-(4-bromo-1-methylpyrazol-5-yl)-2-methylcyclopentan-1-one

C10H13BrN2O — CID 114663703

IUPAC3-(4-bromo-1-methylpyrazol-5-yl)-2-methylcyclopentan-1-one
SMILESCC1C(=O)CCC1c1c(Br)cnn1C
InChIInChI=1S/C10H13BrN2O/c1-6-7(3-4-9(6)14)10-8(11)5-12-13(10)2/h5-7H,3-4H2,1-2H3
InChIKeyTUDULNPWMVKTOJ-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.27
Rot. Bonds1

About 3-(4-bromo-1-methylpyrazol-5-yl)-2-methylcyclopentan-1-one

3-(4-bromo-1-methylpyrazol-5-yl)-2-methylcyclopentan-1-one (PubChem CID 114663703) has the molecular formula C10H13BrN2O and a molecular weight of 257.13 g/mol. Its IUPAC name is 3-(4-bromo-1-methylpyrazol-5-yl)-2-methylcyclopentan-1-one.

Molecular Properties

Compound Name3-(4-bromo-1-methylpyrazol-5-yl)-2-methylcyclopentan-1-one
PubChem CID114663703
Molecular FormulaC10H13BrN2O
Molecular Weight257.13 g/mol
Exact Mass256.02
IUPAC Name3-(4-bromo-1-methylpyrazol-5-yl)-2-methylcyclopentan-1-one
SMILESCC1C(=O)CCC1c1c(Br)cnn1C
InChIInChI=1S/C10H13BrN2O/c1-6-7(3-4-9(6)14)10-8(11)5-12-13(10)2/h5-7H,3-4H2,1-2H3
InChIKeyTUDULNPWMVKTOJ-UHFFFAOYSA-N
XLogP2.27
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1-methylpyrazol-5-yl)-2-methylcyclopentan-1-one?
The IUPAC name of 3-(4-bromo-1-methylpyrazol-5-yl)-2-methylcyclopentan-1-one (CID 114663703) is 3-(4-bromo-1-methylpyrazol-5-yl)-2-methylcyclopentan-1-one.
What is the SMILES notation for 3-(4-bromo-1-methylpyrazol-5-yl)-2-methylcyclopentan-1-one?
The canonical SMILES for 3-(4-bromo-1-methylpyrazol-5-yl)-2-methylcyclopentan-1-one is CC1C(=O)CCC1c1c(Br)cnn1C.
What is the InChIKey of 3-(4-bromo-1-methylpyrazol-5-yl)-2-methylcyclopentan-1-one?
The InChIKey is TUDULNPWMVKTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O/c1-6-7(3-4-9(6)14)10-8(11)5-12-13(10)2/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-(4-bromo-1-methylpyrazol-5-yl)-2-methylcyclopentan-1-one?
3-(4-bromo-1-methylpyrazol-5-yl)-2-methylcyclopentan-1-one has a molecular weight of 257.13 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1-methylpyrazol-5-yl)-2-methylcyclopentan-1-one is sourced from PubChem (CID 114663703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).