1-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrolidin-3-yl]ethanamine

C12H21BrN4 — CID 103976270

IUPAC1-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrolidin-3-yl]ethanamine
SMILESCc1nn(C)c(CN2CCC(C(C)N)C2)c1Br
InChIInChI=1S/C12H21BrN4/c1-8(14)10-4-5-17(6-10)7-11-12(13)9(2)15-16(11)3/h8,10H,4-7,14H2,1-3H3
InChIKeyKIMWMNKNDSWPJX-UHFFFAOYSA-N
MW301.23 g/mol
LogP1.66
Rot. Bonds3

About 1-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrolidin-3-yl]ethanamine

1-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrolidin-3-yl]ethanamine (PubChem CID 103976270) has the molecular formula C12H21BrN4 and a molecular weight of 301.23 g/mol. Its IUPAC name is 1-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrolidin-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrolidin-3-yl]ethanamine
PubChem CID103976270
Molecular FormulaC12H21BrN4
Molecular Weight301.23 g/mol
Exact Mass300.09
IUPAC Name1-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrolidin-3-yl]ethanamine
SMILESCc1nn(C)c(CN2CCC(C(C)N)C2)c1Br
InChIInChI=1S/C12H21BrN4/c1-8(14)10-4-5-17(6-10)7-11-12(13)9(2)15-16(11)3/h8,10H,4-7,14H2,1-3H3
InChIKeyKIMWMNKNDSWPJX-UHFFFAOYSA-N
XLogP1.66
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrolidin-3-yl]ethanamine?
The IUPAC name of 1-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrolidin-3-yl]ethanamine (CID 103976270) is 1-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrolidin-3-yl]ethanamine.
What is the SMILES notation for 1-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrolidin-3-yl]ethanamine?
The canonical SMILES for 1-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrolidin-3-yl]ethanamine is Cc1nn(C)c(CN2CCC(C(C)N)C2)c1Br.
What is the InChIKey of 1-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrolidin-3-yl]ethanamine?
The InChIKey is KIMWMNKNDSWPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN4/c1-8(14)10-4-5-17(6-10)7-11-12(13)9(2)15-16(11)3/h8,10H,4-7,14H2,1-3H3.
What are the key properties of 1-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrolidin-3-yl]ethanamine?
1-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrolidin-3-yl]ethanamine has a molecular weight of 301.23 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrolidin-3-yl]ethanamine is sourced from PubChem (CID 103976270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).