2-[1-(2-bromophenyl)-3-cyclopropylpyrazol-5-yl]sulfanylacetic acid

C14H13BrN2O2S — CID 63354489

IUPAC2-[1-(2-bromophenyl)-3-cyclopropylpyrazol-5-yl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(C2CC2)nn1-c1ccccc1Br
InChIInChI=1S/C14H13BrN2O2S/c15-10-3-1-2-4-12(10)17-13(20-8-14(18)19)7-11(16-17)9-5-6-9/h1-4,7,9H,5-6,8H2,(H,18,19)
InChIKeyWLHQEZRLHHXVHN-UHFFFAOYSA-N
MW353.24 g/mol
LogP3.69
Rot. Bonds5

About 2-[1-(2-bromophenyl)-3-cyclopropylpyrazol-5-yl]sulfanylacetic acid

2-[1-(2-bromophenyl)-3-cyclopropylpyrazol-5-yl]sulfanylacetic acid (PubChem CID 63354489) has the molecular formula C14H13BrN2O2S and a molecular weight of 353.24 g/mol. Its IUPAC name is 2-[1-(2-bromophenyl)-3-cyclopropylpyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2-bromophenyl)-3-cyclopropylpyrazol-5-yl]sulfanylacetic acid
PubChem CID63354489
Molecular FormulaC14H13BrN2O2S
Molecular Weight353.24 g/mol
Exact Mass351.99
IUPAC Name2-[1-(2-bromophenyl)-3-cyclopropylpyrazol-5-yl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(C2CC2)nn1-c1ccccc1Br
InChIInChI=1S/C14H13BrN2O2S/c15-10-3-1-2-4-12(10)17-13(20-8-14(18)19)7-11(16-17)9-5-6-9/h1-4,7,9H,5-6,8H2,(H,18,19)
InChIKeyWLHQEZRLHHXVHN-UHFFFAOYSA-N
XLogP3.69
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromophenyl)-3-cyclopropylpyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2-bromophenyl)-3-cyclopropylpyrazol-5-yl]sulfanylacetic acid (CID 63354489) is 2-[1-(2-bromophenyl)-3-cyclopropylpyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2-bromophenyl)-3-cyclopropylpyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2-bromophenyl)-3-cyclopropylpyrazol-5-yl]sulfanylacetic acid is O=C(O)CSc1cc(C2CC2)nn1-c1ccccc1Br.
What is the InChIKey of 2-[1-(2-bromophenyl)-3-cyclopropylpyrazol-5-yl]sulfanylacetic acid?
The InChIKey is WLHQEZRLHHXVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2S/c15-10-3-1-2-4-12(10)17-13(20-8-14(18)19)7-11(16-17)9-5-6-9/h1-4,7,9H,5-6,8H2,(H,18,19).
What are the key properties of 2-[1-(2-bromophenyl)-3-cyclopropylpyrazol-5-yl]sulfanylacetic acid?
2-[1-(2-bromophenyl)-3-cyclopropylpyrazol-5-yl]sulfanylacetic acid has a molecular weight of 353.24 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromophenyl)-3-cyclopropylpyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 63354489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).