1-(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid

C12H13BrFN3O3 — CID 119258578

IUPAC1-(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(c1n[nH]c(C2CC2)c1Br)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C12H13BrFN3O3/c13-7-8(6-1-2-6)15-16-9(7)10(18)17-4-3-12(14,5-17)11(19)20/h6H,1-5H2,(H,15,16)(H,19,20)
InChIKeyZSYOSINPFUSBPC-UHFFFAOYSA-N
MW346.16 g/mol
LogP1.69
Rot. Bonds3

About 1-(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid

1-(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119258578) has the molecular formula C12H13BrFN3O3 and a molecular weight of 346.16 g/mol. Its IUPAC name is 1-(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119258578
Molecular FormulaC12H13BrFN3O3
Molecular Weight346.16 g/mol
Exact Mass345.01
IUPAC Name1-(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(c1n[nH]c(C2CC2)c1Br)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C12H13BrFN3O3/c13-7-8(6-1-2-6)15-16-9(7)10(18)17-4-3-12(14,5-17)11(19)20/h6H,1-5H2,(H,15,16)(H,19,20)
InChIKeyZSYOSINPFUSBPC-UHFFFAOYSA-N
XLogP1.69
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.16
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid (CID 119258578) is 1-(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid is O=C(c1n[nH]c(C2CC2)c1Br)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is ZSYOSINPFUSBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O3/c13-7-8(6-1-2-6)15-16-9(7)10(18)17-4-3-12(14,5-17)11(19)20/h6H,1-5H2,(H,15,16)(H,19,20).
What are the key properties of 1-(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
1-(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 346.16 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).