[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone

C13H21BrN4O — CID 120804781

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone
SMILESCC(C)c1[nH]nc(C(=O)N2CCC(C)(CN)C2)c1Br
InChIInChI=1S/C13H21BrN4O/c1-8(2)10-9(14)11(17-16-10)12(19)18-5-4-13(3,6-15)7-18/h8H,4-7,15H2,1-3H3,(H,16,17)
InChIKeyAZCWARDALCCHOZ-UHFFFAOYSA-N
MW329.24 g/mol
LogP2.11
Rot. Bonds3

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone (PubChem CID 120804781) has the molecular formula C13H21BrN4O and a molecular weight of 329.24 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone
PubChem CID120804781
Molecular FormulaC13H21BrN4O
Molecular Weight329.24 g/mol
Exact Mass328.09
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone
SMILESCC(C)c1[nH]nc(C(=O)N2CCC(C)(CN)C2)c1Br
InChIInChI=1S/C13H21BrN4O/c1-8(2)10-9(14)11(17-16-10)12(19)18-5-4-13(3,6-15)7-18/h8H,4-7,15H2,1-3H3,(H,16,17)
InChIKeyAZCWARDALCCHOZ-UHFFFAOYSA-N
XLogP2.11
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone (CID 120804781) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone is CC(C)c1[nH]nc(C(=O)N2CCC(C)(CN)C2)c1Br.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The InChIKey is AZCWARDALCCHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O/c1-8(2)10-9(14)11(17-16-10)12(19)18-5-4-13(3,6-15)7-18/h8H,4-7,15H2,1-3H3,(H,16,17).
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone has a molecular weight of 329.24 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 120804781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).