3-bromo-N-(2-fluoroethyl)-1-methylpyrazole-5-carboxamide

C7H9BrFN3O — CID 130658705

IUPAC3-bromo-N-(2-fluoroethyl)-1-methylpyrazole-5-carboxamide
SMILESCn1nc(Br)cc1C(=O)NCCF
InChIInChI=1S/C7H9BrFN3O/c1-12-5(4-6(8)11-12)7(13)10-3-2-9/h4H,2-3H2,1H3,(H,10,13)
InChIKeyOUSPDWVEUXKYOJ-UHFFFAOYSA-N
MW250.07 g/mol
LogP0.88
Rot. Bonds3

About 3-bromo-N-(2-fluoroethyl)-1-methylpyrazole-5-carboxamide

3-bromo-N-(2-fluoroethyl)-1-methylpyrazole-5-carboxamide (PubChem CID 130658705) has the molecular formula C7H9BrFN3O and a molecular weight of 250.07 g/mol. Its IUPAC name is 3-bromo-N-(2-fluoroethyl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(2-fluoroethyl)-1-methylpyrazole-5-carboxamide
PubChem CID130658705
Molecular FormulaC7H9BrFN3O
Molecular Weight250.07 g/mol
Exact Mass248.99
IUPAC Name3-bromo-N-(2-fluoroethyl)-1-methylpyrazole-5-carboxamide
SMILESCn1nc(Br)cc1C(=O)NCCF
InChIInChI=1S/C7H9BrFN3O/c1-12-5(4-6(8)11-12)7(13)10-3-2-9/h4H,2-3H2,1H3,(H,10,13)
InChIKeyOUSPDWVEUXKYOJ-UHFFFAOYSA-N
XLogP0.88
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.07
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-fluoroethyl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-bromo-N-(2-fluoroethyl)-1-methylpyrazole-5-carboxamide (CID 130658705) is 3-bromo-N-(2-fluoroethyl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-bromo-N-(2-fluoroethyl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-bromo-N-(2-fluoroethyl)-1-methylpyrazole-5-carboxamide is Cn1nc(Br)cc1C(=O)NCCF.
What is the InChIKey of 3-bromo-N-(2-fluoroethyl)-1-methylpyrazole-5-carboxamide?
The InChIKey is OUSPDWVEUXKYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrFN3O/c1-12-5(4-6(8)11-12)7(13)10-3-2-9/h4H,2-3H2,1H3,(H,10,13).
What are the key properties of 3-bromo-N-(2-fluoroethyl)-1-methylpyrazole-5-carboxamide?
3-bromo-N-(2-fluoroethyl)-1-methylpyrazole-5-carboxamide has a molecular weight of 250.07 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-fluoroethyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 130658705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).