3-(4-bromothiophen-2-yl)-1-(2-fluorophenyl)pyrazole-4-carboxylic acid

C14H8BrFN2O2S — CID 107354900

IUPAC3-(4-bromothiophen-2-yl)-1-(2-fluorophenyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccccc2F)nc1-c1cc(Br)cs1
InChIInChI=1S/C14H8BrFN2O2S/c15-8-5-12(21-7-8)13-9(14(19)20)6-18(17-13)11-4-2-1-3-10(11)16/h1-7H,(H,19,20)
InChIKeyBKDSKMWOUQDHMF-UHFFFAOYSA-N
MW367.20 g/mol
LogP4.20
Rot. Bonds3

About 3-(4-bromothiophen-2-yl)-1-(2-fluorophenyl)pyrazole-4-carboxylic acid

3-(4-bromothiophen-2-yl)-1-(2-fluorophenyl)pyrazole-4-carboxylic acid (PubChem CID 107354900) has the molecular formula C14H8BrFN2O2S and a molecular weight of 367.20 g/mol. Its IUPAC name is 3-(4-bromothiophen-2-yl)-1-(2-fluorophenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromothiophen-2-yl)-1-(2-fluorophenyl)pyrazole-4-carboxylic acid
PubChem CID107354900
Molecular FormulaC14H8BrFN2O2S
Molecular Weight367.20 g/mol
Exact Mass365.95
IUPAC Name3-(4-bromothiophen-2-yl)-1-(2-fluorophenyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccccc2F)nc1-c1cc(Br)cs1
InChIInChI=1S/C14H8BrFN2O2S/c15-8-5-12(21-7-8)13-9(14(19)20)6-18(17-13)11-4-2-1-3-10(11)16/h1-7H,(H,19,20)
InChIKeyBKDSKMWOUQDHMF-UHFFFAOYSA-N
XLogP4.20
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.20
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromothiophen-2-yl)-1-(2-fluorophenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 3-(4-bromothiophen-2-yl)-1-(2-fluorophenyl)pyrazole-4-carboxylic acid (CID 107354900) is 3-(4-bromothiophen-2-yl)-1-(2-fluorophenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(4-bromothiophen-2-yl)-1-(2-fluorophenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3-(4-bromothiophen-2-yl)-1-(2-fluorophenyl)pyrazole-4-carboxylic acid is O=C(O)c1cn(-c2ccccc2F)nc1-c1cc(Br)cs1.
What is the InChIKey of 3-(4-bromothiophen-2-yl)-1-(2-fluorophenyl)pyrazole-4-carboxylic acid?
The InChIKey is BKDSKMWOUQDHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrFN2O2S/c15-8-5-12(21-7-8)13-9(14(19)20)6-18(17-13)11-4-2-1-3-10(11)16/h1-7H,(H,19,20).
What are the key properties of 3-(4-bromothiophen-2-yl)-1-(2-fluorophenyl)pyrazole-4-carboxylic acid?
3-(4-bromothiophen-2-yl)-1-(2-fluorophenyl)pyrazole-4-carboxylic acid has a molecular weight of 367.20 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromothiophen-2-yl)-1-(2-fluorophenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 107354900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).