N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(oxolan-3-yl)ethanamine

C12H20BrN3O — CID 107302781

IUPACN-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(oxolan-3-yl)ethanamine
SMILESCc1nn(C)c(CNCCC2CCOC2)c1Br
InChIInChI=1S/C12H20BrN3O/c1-9-12(13)11(16(2)15-9)7-14-5-3-10-4-6-17-8-10/h10,14H,3-8H2,1-2H3
InChIKeySFMXWKSQSVAZKU-UHFFFAOYSA-N
MW302.22 g/mol
LogP2.01
Rot. Bonds5

About N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(oxolan-3-yl)ethanamine

N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(oxolan-3-yl)ethanamine (PubChem CID 107302781) has the molecular formula C12H20BrN3O and a molecular weight of 302.22 g/mol. Its IUPAC name is N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(oxolan-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(oxolan-3-yl)ethanamine
PubChem CID107302781
Molecular FormulaC12H20BrN3O
Molecular Weight302.22 g/mol
Exact Mass301.08
IUPAC NameN-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(oxolan-3-yl)ethanamine
SMILESCc1nn(C)c(CNCCC2CCOC2)c1Br
InChIInChI=1S/C12H20BrN3O/c1-9-12(13)11(16(2)15-9)7-14-5-3-10-4-6-17-8-10/h10,14H,3-8H2,1-2H3
InChIKeySFMXWKSQSVAZKU-UHFFFAOYSA-N
XLogP2.01
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(oxolan-3-yl)ethanamine?
The IUPAC name of N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(oxolan-3-yl)ethanamine (CID 107302781) is N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(oxolan-3-yl)ethanamine.
What is the SMILES notation for N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(oxolan-3-yl)ethanamine?
The canonical SMILES for N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(oxolan-3-yl)ethanamine is Cc1nn(C)c(CNCCC2CCOC2)c1Br.
What is the InChIKey of N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(oxolan-3-yl)ethanamine?
The InChIKey is SFMXWKSQSVAZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O/c1-9-12(13)11(16(2)15-9)7-14-5-3-10-4-6-17-8-10/h10,14H,3-8H2,1-2H3.
What are the key properties of N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(oxolan-3-yl)ethanamine?
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(oxolan-3-yl)ethanamine has a molecular weight of 302.22 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(oxolan-3-yl)ethanamine is sourced from PubChem (CID 107302781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).