(5-bromo-1H-pyrazol-3-yl)-piperidin-1-ylmethanone

C9H12BrN3O — CID 175726981

IUPAC(5-bromo-1H-pyrazol-3-yl)-piperidin-1-ylmethanone
SMILESO=C(c1cc(Br)[nH]n1)N1CCCCC1
InChIInChI=1S/C9H12BrN3O/c10-8-6-7(11-12-8)9(14)13-4-2-1-3-5-13/h6H,1-5H2,(H,11,12)
InChIKeyUNEXMRRVUZFPPD-UHFFFAOYSA-N
MW258.12 g/mol
LogP1.80
Rot. Bonds1

About (5-bromo-1H-pyrazol-3-yl)-piperidin-1-ylmethanone

(5-bromo-1H-pyrazol-3-yl)-piperidin-1-ylmethanone (PubChem CID 175726981) has the molecular formula C9H12BrN3O and a molecular weight of 258.12 g/mol. Its IUPAC name is (5-bromo-1H-pyrazol-3-yl)-piperidin-1-ylmethanone.

Molecular Properties

Compound Name(5-bromo-1H-pyrazol-3-yl)-piperidin-1-ylmethanone
PubChem CID175726981
Molecular FormulaC9H12BrN3O
Molecular Weight258.12 g/mol
Exact Mass257.02
IUPAC Name(5-bromo-1H-pyrazol-3-yl)-piperidin-1-ylmethanone
SMILESO=C(c1cc(Br)[nH]n1)N1CCCCC1
InChIInChI=1S/C9H12BrN3O/c10-8-6-7(11-12-8)9(14)13-4-2-1-3-5-13/h6H,1-5H2,(H,11,12)
InChIKeyUNEXMRRVUZFPPD-UHFFFAOYSA-N
XLogP1.80
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-1H-pyrazol-3-yl)-piperidin-1-ylmethanone?
The IUPAC name of (5-bromo-1H-pyrazol-3-yl)-piperidin-1-ylmethanone (CID 175726981) is (5-bromo-1H-pyrazol-3-yl)-piperidin-1-ylmethanone.
What is the SMILES notation for (5-bromo-1H-pyrazol-3-yl)-piperidin-1-ylmethanone?
The canonical SMILES for (5-bromo-1H-pyrazol-3-yl)-piperidin-1-ylmethanone is O=C(c1cc(Br)[nH]n1)N1CCCCC1.
What is the InChIKey of (5-bromo-1H-pyrazol-3-yl)-piperidin-1-ylmethanone?
The InChIKey is UNEXMRRVUZFPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O/c10-8-6-7(11-12-8)9(14)13-4-2-1-3-5-13/h6H,1-5H2,(H,11,12).
What are the key properties of (5-bromo-1H-pyrazol-3-yl)-piperidin-1-ylmethanone?
(5-bromo-1H-pyrazol-3-yl)-piperidin-1-ylmethanone has a molecular weight of 258.12 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1H-pyrazol-3-yl)-piperidin-1-ylmethanone is sourced from PubChem (CID 175726981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).