2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone

C17H26BrN5O2 — CID 56559800

IUPAC2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCC(C)c1[nH]nc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)c1Br
InChIInChI=1S/C17H26BrN5O2/c1-12(2)15-14(18)16(20-19-15)17(25)23-9-7-21(8-10-23)11-13(24)22-5-3-4-6-22/h12H,3-11H2,1-2H3,(H,19,20)
InChIKeyZYUUCIYXCGYREH-UHFFFAOYSA-N
MW412.33 g/mol
LogP1.68
Rot. Bonds4

About 2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 56559800) has the molecular formula C17H26BrN5O2 and a molecular weight of 412.33 g/mol. Its IUPAC name is 2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID56559800
Molecular FormulaC17H26BrN5O2
Molecular Weight412.33 g/mol
Exact Mass411.13
IUPAC Name2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCC(C)c1[nH]nc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)c1Br
InChIInChI=1S/C17H26BrN5O2/c1-12(2)15-14(18)16(20-19-15)17(25)23-9-7-21(8-10-23)11-13(24)22-5-3-4-6-22/h12H,3-11H2,1-2H3,(H,19,20)
InChIKeyZYUUCIYXCGYREH-UHFFFAOYSA-N
XLogP1.68
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone (CID 56559800) is 2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone is CC(C)c1[nH]nc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)c1Br.
What is the InChIKey of 2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is ZYUUCIYXCGYREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN5O2/c1-12(2)15-14(18)16(20-19-15)17(25)23-9-7-21(8-10-23)11-13(24)22-5-3-4-6-22/h12H,3-11H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 412.33 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 56559800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).