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

C12H16BrN3O — CID 47426561

IUPAC(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone
SMILESO=C(c1n[nH]c(C2CC2)c1Br)N1CCCCC1
InChIInChI=1S/C12H16BrN3O/c13-9-10(8-4-5-8)14-15-11(9)12(17)16-6-2-1-3-7-16/h8H,1-7H2,(H,14,15)
InChIKeyFYJLAVWHGACOMT-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.68
Rot. Bonds2

About (4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone

(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone (PubChem CID 47426561) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is (4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone.

Molecular Properties

Compound Name(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone
PubChem CID47426561
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone
SMILESO=C(c1n[nH]c(C2CC2)c1Br)N1CCCCC1
InChIInChI=1S/C12H16BrN3O/c13-9-10(8-4-5-8)14-15-11(9)12(17)16-6-2-1-3-7-16/h8H,1-7H2,(H,14,15)
InChIKeyFYJLAVWHGACOMT-UHFFFAOYSA-N
XLogP2.68
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone?
The IUPAC name of (4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone (CID 47426561) is (4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone.
What is the SMILES notation for (4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone?
The canonical SMILES for (4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone is O=C(c1n[nH]c(C2CC2)c1Br)N1CCCCC1.
What is the InChIKey of (4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone?
The InChIKey is FYJLAVWHGACOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c13-9-10(8-4-5-8)14-15-11(9)12(17)16-6-2-1-3-7-16/h8H,1-7H2,(H,14,15).
What are the key properties of (4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone?
(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone has a molecular weight of 298.18 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone is sourced from PubChem (CID 47426561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).