[4-bromo-2-(methylsulfonylmethyl)phenyl]-(1-methyl-5-prop-2-ynoxypyrazol-4-yl)methanone

C16H15BrN2O4S — CID 58765032

IUPAC[4-bromo-2-(methylsulfonylmethyl)phenyl]-(1-methyl-5-prop-2-ynoxypyrazol-4-yl)methanone
SMILESC#CCOc1c(C(=O)c2ccc(Br)cc2CS(C)(=O)=O)cnn1C
InChIInChI=1S/C16H15BrN2O4S/c1-4-7-23-16-14(9-18-19(16)2)15(20)13-6-5-12(17)8-11(13)10-24(3,21)22/h1,5-6,8-9H,7,10H2,2-3H3
InChIKeyKVYGKEMNKDQNIF-UHFFFAOYSA-N
MW411.28 g/mol
LogP1.97
Rot. Bonds6

About [4-bromo-2-(methylsulfonylmethyl)phenyl]-(1-methyl-5-prop-2-ynoxypyrazol-4-yl)methanone

[4-bromo-2-(methylsulfonylmethyl)phenyl]-(1-methyl-5-prop-2-ynoxypyrazol-4-yl)methanone (PubChem CID 58765032) has the molecular formula C16H15BrN2O4S and a molecular weight of 411.28 g/mol. Its IUPAC name is [4-bromo-2-(methylsulfonylmethyl)phenyl]-(1-methyl-5-prop-2-ynoxypyrazol-4-yl)methanone.

Molecular Properties

Compound Name[4-bromo-2-(methylsulfonylmethyl)phenyl]-(1-methyl-5-prop-2-ynoxypyrazol-4-yl)methanone
PubChem CID58765032
Molecular FormulaC16H15BrN2O4S
Molecular Weight411.28 g/mol
Exact Mass409.99
IUPAC Name[4-bromo-2-(methylsulfonylmethyl)phenyl]-(1-methyl-5-prop-2-ynoxypyrazol-4-yl)methanone
SMILESC#CCOc1c(C(=O)c2ccc(Br)cc2CS(C)(=O)=O)cnn1C
InChIInChI=1S/C16H15BrN2O4S/c1-4-7-23-16-14(9-18-19(16)2)15(20)13-6-5-12(17)8-11(13)10-24(3,21)22/h1,5-6,8-9H,7,10H2,2-3H3
InChIKeyKVYGKEMNKDQNIF-UHFFFAOYSA-N
XLogP1.97
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(methylsulfonylmethyl)phenyl]-(1-methyl-5-prop-2-ynoxypyrazol-4-yl)methanone?
The IUPAC name of [4-bromo-2-(methylsulfonylmethyl)phenyl]-(1-methyl-5-prop-2-ynoxypyrazol-4-yl)methanone (CID 58765032) is [4-bromo-2-(methylsulfonylmethyl)phenyl]-(1-methyl-5-prop-2-ynoxypyrazol-4-yl)methanone.
What is the SMILES notation for [4-bromo-2-(methylsulfonylmethyl)phenyl]-(1-methyl-5-prop-2-ynoxypyrazol-4-yl)methanone?
The canonical SMILES for [4-bromo-2-(methylsulfonylmethyl)phenyl]-(1-methyl-5-prop-2-ynoxypyrazol-4-yl)methanone is C#CCOc1c(C(=O)c2ccc(Br)cc2CS(C)(=O)=O)cnn1C.
What is the InChIKey of [4-bromo-2-(methylsulfonylmethyl)phenyl]-(1-methyl-5-prop-2-ynoxypyrazol-4-yl)methanone?
The InChIKey is KVYGKEMNKDQNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O4S/c1-4-7-23-16-14(9-18-19(16)2)15(20)13-6-5-12(17)8-11(13)10-24(3,21)22/h1,5-6,8-9H,7,10H2,2-3H3.
What are the key properties of [4-bromo-2-(methylsulfonylmethyl)phenyl]-(1-methyl-5-prop-2-ynoxypyrazol-4-yl)methanone?
[4-bromo-2-(methylsulfonylmethyl)phenyl]-(1-methyl-5-prop-2-ynoxypyrazol-4-yl)methanone has a molecular weight of 411.28 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(methylsulfonylmethyl)phenyl]-(1-methyl-5-prop-2-ynoxypyrazol-4-yl)methanone is sourced from PubChem (CID 58765032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).