1-[1-(3-bromophenyl)pyrazol-3-yl]cyclobutane-1-carboxylic acid

C14H13BrN2O2 — CID 116818372

IUPAC1-[1-(3-bromophenyl)pyrazol-3-yl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2ccn(-c3cccc(Br)c3)n2)CCC1
InChIInChI=1S/C14H13BrN2O2/c15-10-3-1-4-11(9-10)17-8-5-12(16-17)14(13(18)19)6-2-7-14/h1,3-5,8-9H,2,6-7H2,(H,18,19)
InChIKeyOTCUDOFJUDWYTL-UHFFFAOYSA-N
MW321.17 g/mol
LogP3.14
Rot. Bonds3

About 1-[1-(3-bromophenyl)pyrazol-3-yl]cyclobutane-1-carboxylic acid

1-[1-(3-bromophenyl)pyrazol-3-yl]cyclobutane-1-carboxylic acid (PubChem CID 116818372) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is 1-[1-(3-bromophenyl)pyrazol-3-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-bromophenyl)pyrazol-3-yl]cyclobutane-1-carboxylic acid
PubChem CID116818372
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name1-[1-(3-bromophenyl)pyrazol-3-yl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2ccn(-c3cccc(Br)c3)n2)CCC1
InChIInChI=1S/C14H13BrN2O2/c15-10-3-1-4-11(9-10)17-8-5-12(16-17)14(13(18)19)6-2-7-14/h1,3-5,8-9H,2,6-7H2,(H,18,19)
InChIKeyOTCUDOFJUDWYTL-UHFFFAOYSA-N
XLogP3.14
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromophenyl)pyrazol-3-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[1-(3-bromophenyl)pyrazol-3-yl]cyclobutane-1-carboxylic acid (CID 116818372) is 1-[1-(3-bromophenyl)pyrazol-3-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[1-(3-bromophenyl)pyrazol-3-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[1-(3-bromophenyl)pyrazol-3-yl]cyclobutane-1-carboxylic acid is O=C(O)C1(c2ccn(-c3cccc(Br)c3)n2)CCC1.
What is the InChIKey of 1-[1-(3-bromophenyl)pyrazol-3-yl]cyclobutane-1-carboxylic acid?
The InChIKey is OTCUDOFJUDWYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c15-10-3-1-4-11(9-10)17-8-5-12(16-17)14(13(18)19)6-2-7-14/h1,3-5,8-9H,2,6-7H2,(H,18,19).
What are the key properties of 1-[1-(3-bromophenyl)pyrazol-3-yl]cyclobutane-1-carboxylic acid?
1-[1-(3-bromophenyl)pyrazol-3-yl]cyclobutane-1-carboxylic acid has a molecular weight of 321.17 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromophenyl)pyrazol-3-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 116818372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).