1-[5-(3-bromophenyl)-1H-pyrazol-3-yl]piperidine-3-carboxylic acid

C15H16BrN3O2 — CID 112707624

IUPAC1-[5-(3-bromophenyl)-1H-pyrazol-3-yl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2cc(-c3cccc(Br)c3)[nH]n2)C1
InChIInChI=1S/C15H16BrN3O2/c16-12-5-1-3-10(7-12)13-8-14(18-17-13)19-6-2-4-11(9-19)15(20)21/h1,3,5,7-8,11H,2,4,6,9H2,(H,17,18)(H,20,21)
InChIKeyKQAVPADPFGVRJQ-UHFFFAOYSA-N
MW350.22 g/mol
LogP3.14
Rot. Bonds3

About 1-[5-(3-bromophenyl)-1H-pyrazol-3-yl]piperidine-3-carboxylic acid

1-[5-(3-bromophenyl)-1H-pyrazol-3-yl]piperidine-3-carboxylic acid (PubChem CID 112707624) has the molecular formula C15H16BrN3O2 and a molecular weight of 350.22 g/mol. Its IUPAC name is 1-[5-(3-bromophenyl)-1H-pyrazol-3-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-(3-bromophenyl)-1H-pyrazol-3-yl]piperidine-3-carboxylic acid
PubChem CID112707624
Molecular FormulaC15H16BrN3O2
Molecular Weight350.22 g/mol
Exact Mass349.04
IUPAC Name1-[5-(3-bromophenyl)-1H-pyrazol-3-yl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2cc(-c3cccc(Br)c3)[nH]n2)C1
InChIInChI=1S/C15H16BrN3O2/c16-12-5-1-3-10(7-12)13-8-14(18-17-13)19-6-2-4-11(9-19)15(20)21/h1,3,5,7-8,11H,2,4,6,9H2,(H,17,18)(H,20,21)
InChIKeyKQAVPADPFGVRJQ-UHFFFAOYSA-N
XLogP3.14
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-bromophenyl)-1H-pyrazol-3-yl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[5-(3-bromophenyl)-1H-pyrazol-3-yl]piperidine-3-carboxylic acid (CID 112707624) is 1-[5-(3-bromophenyl)-1H-pyrazol-3-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-(3-bromophenyl)-1H-pyrazol-3-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[5-(3-bromophenyl)-1H-pyrazol-3-yl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(c2cc(-c3cccc(Br)c3)[nH]n2)C1.
What is the InChIKey of 1-[5-(3-bromophenyl)-1H-pyrazol-3-yl]piperidine-3-carboxylic acid?
The InChIKey is KQAVPADPFGVRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O2/c16-12-5-1-3-10(7-12)13-8-14(18-17-13)19-6-2-4-11(9-19)15(20)21/h1,3,5,7-8,11H,2,4,6,9H2,(H,17,18)(H,20,21).
What are the key properties of 1-[5-(3-bromophenyl)-1H-pyrazol-3-yl]piperidine-3-carboxylic acid?
1-[5-(3-bromophenyl)-1H-pyrazol-3-yl]piperidine-3-carboxylic acid has a molecular weight of 350.22 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-bromophenyl)-1H-pyrazol-3-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 112707624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).