4-[4-bromo-3-(methoxymethoxy)phenyl]-1-cyclopropylsulfonylpyrazole

C14H15BrN2O4S — CID 171383279

IUPAC4-[4-bromo-3-(methoxymethoxy)phenyl]-1-cyclopropylsulfonylpyrazole
SMILESCOCOc1cc(-c2cnn(S(=O)(=O)C3CC3)c2)ccc1Br
InChIInChI=1S/C14H15BrN2O4S/c1-20-9-21-14-6-10(2-5-13(14)15)11-7-16-17(8-11)22(18,19)12-3-4-12/h2,5-8,12H,3-4,9H2,1H3
InChIKeyOJCQWGMKKYHLRW-UHFFFAOYSA-N
MW387.26 g/mol
LogP2.64
Rot. Bonds6

About 4-[4-bromo-3-(methoxymethoxy)phenyl]-1-cyclopropylsulfonylpyrazole

4-[4-bromo-3-(methoxymethoxy)phenyl]-1-cyclopropylsulfonylpyrazole (PubChem CID 171383279) has the molecular formula C14H15BrN2O4S and a molecular weight of 387.26 g/mol. Its IUPAC name is 4-[4-bromo-3-(methoxymethoxy)phenyl]-1-cyclopropylsulfonylpyrazole.

Molecular Properties

Compound Name4-[4-bromo-3-(methoxymethoxy)phenyl]-1-cyclopropylsulfonylpyrazole
PubChem CID171383279
Molecular FormulaC14H15BrN2O4S
Molecular Weight387.26 g/mol
Exact Mass385.99
IUPAC Name4-[4-bromo-3-(methoxymethoxy)phenyl]-1-cyclopropylsulfonylpyrazole
SMILESCOCOc1cc(-c2cnn(S(=O)(=O)C3CC3)c2)ccc1Br
InChIInChI=1S/C14H15BrN2O4S/c1-20-9-21-14-6-10(2-5-13(14)15)11-7-16-17(8-11)22(18,19)12-3-4-12/h2,5-8,12H,3-4,9H2,1H3
InChIKeyOJCQWGMKKYHLRW-UHFFFAOYSA-N
XLogP2.64
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-3-(methoxymethoxy)phenyl]-1-cyclopropylsulfonylpyrazole?
The IUPAC name of 4-[4-bromo-3-(methoxymethoxy)phenyl]-1-cyclopropylsulfonylpyrazole (CID 171383279) is 4-[4-bromo-3-(methoxymethoxy)phenyl]-1-cyclopropylsulfonylpyrazole.
What is the SMILES notation for 4-[4-bromo-3-(methoxymethoxy)phenyl]-1-cyclopropylsulfonylpyrazole?
The canonical SMILES for 4-[4-bromo-3-(methoxymethoxy)phenyl]-1-cyclopropylsulfonylpyrazole is COCOc1cc(-c2cnn(S(=O)(=O)C3CC3)c2)ccc1Br.
What is the InChIKey of 4-[4-bromo-3-(methoxymethoxy)phenyl]-1-cyclopropylsulfonylpyrazole?
The InChIKey is OJCQWGMKKYHLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O4S/c1-20-9-21-14-6-10(2-5-13(14)15)11-7-16-17(8-11)22(18,19)12-3-4-12/h2,5-8,12H,3-4,9H2,1H3.
What are the key properties of 4-[4-bromo-3-(methoxymethoxy)phenyl]-1-cyclopropylsulfonylpyrazole?
4-[4-bromo-3-(methoxymethoxy)phenyl]-1-cyclopropylsulfonylpyrazole has a molecular weight of 387.26 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-3-(methoxymethoxy)phenyl]-1-cyclopropylsulfonylpyrazole is sourced from PubChem (CID 171383279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).