4-[5-bromo-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid

C10H14BrN3O3 — CID 66892877

IUPAC4-[5-bromo-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(n2ncc(CO)c2Br)CC1
InChIInChI=1S/C10H14BrN3O3/c11-9-7(6-15)5-12-14(9)8-1-3-13(4-2-8)10(16)17/h5,8,15H,1-4,6H2,(H,16,17)
InChIKeyYVVWVQBGCKBACD-UHFFFAOYSA-N
MW304.14 g/mol
LogP1.45
Rot. Bonds2

About 4-[5-bromo-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid

4-[5-bromo-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 66892877) has the molecular formula C10H14BrN3O3 and a molecular weight of 304.14 g/mol. Its IUPAC name is 4-[5-bromo-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-bromo-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid
PubChem CID66892877
Molecular FormulaC10H14BrN3O3
Molecular Weight304.14 g/mol
Exact Mass303.02
IUPAC Name4-[5-bromo-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(n2ncc(CO)c2Br)CC1
InChIInChI=1S/C10H14BrN3O3/c11-9-7(6-15)5-12-14(9)8-1-3-13(4-2-8)10(16)17/h5,8,15H,1-4,6H2,(H,16,17)
InChIKeyYVVWVQBGCKBACD-UHFFFAOYSA-N
XLogP1.45
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[5-bromo-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid (CID 66892877) is 4-[5-bromo-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[5-bromo-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[5-bromo-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid is O=C(O)N1CCC(n2ncc(CO)c2Br)CC1.
What is the InChIKey of 4-[5-bromo-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid?
The InChIKey is YVVWVQBGCKBACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O3/c11-9-7(6-15)5-12-14(9)8-1-3-13(4-2-8)10(16)17/h5,8,15H,1-4,6H2,(H,16,17).
What are the key properties of 4-[5-bromo-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid?
4-[5-bromo-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 304.14 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 66892877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).