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

C13H24BrN3 — CID 83144029

IUPACN-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,3,3-trimethylbutan-1-amine
SMILESCc1nn(C)c(CNCC(C)C(C)(C)C)c1Br
InChIInChI=1S/C13H24BrN3/c1-9(13(3,4)5)7-15-8-11-12(14)10(2)16-17(11)6/h9,15H,7-8H2,1-6H3
InChIKeyPWOYDYARXOLHKP-UHFFFAOYSA-N
MW302.26 g/mol
LogP3.26
Rot. Bonds4

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

N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,3,3-trimethylbutan-1-amine (PubChem CID 83144029) has the molecular formula C13H24BrN3 and a molecular weight of 302.26 g/mol. Its IUPAC name is N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,3,3-trimethylbutan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,3,3-trimethylbutan-1-amine
PubChem CID83144029
Molecular FormulaC13H24BrN3
Molecular Weight302.26 g/mol
Exact Mass301.12
IUPAC NameN-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,3,3-trimethylbutan-1-amine
SMILESCc1nn(C)c(CNCC(C)C(C)(C)C)c1Br
InChIInChI=1S/C13H24BrN3/c1-9(13(3,4)5)7-15-8-11-12(14)10(2)16-17(11)6/h9,15H,7-8H2,1-6H3
InChIKeyPWOYDYARXOLHKP-UHFFFAOYSA-N
XLogP3.26
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,3,3-trimethylbutan-1-amine?
The IUPAC name of N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,3,3-trimethylbutan-1-amine (CID 83144029) is N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,3,3-trimethylbutan-1-amine.
What is the SMILES notation for N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,3,3-trimethylbutan-1-amine?
The canonical SMILES for N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,3,3-trimethylbutan-1-amine is Cc1nn(C)c(CNCC(C)C(C)(C)C)c1Br.
What is the InChIKey of N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,3,3-trimethylbutan-1-amine?
The InChIKey is PWOYDYARXOLHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrN3/c1-9(13(3,4)5)7-15-8-11-12(14)10(2)16-17(11)6/h9,15H,7-8H2,1-6H3.
What are the key properties of N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,3,3-trimethylbutan-1-amine?
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,3,3-trimethylbutan-1-amine has a molecular weight of 302.26 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,3,3-trimethylbutan-1-amine is sourced from PubChem (CID 83144029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).