2-(4-bromo-1-methylpyrazol-5-yl)-N-ethylcycloheptan-1-amine

C13H22BrN3 — CID 114662950

IUPAC2-(4-bromo-1-methylpyrazol-5-yl)-N-ethylcycloheptan-1-amine
SMILESCCNC1CCCCCC1c1c(Br)cnn1C
InChIInChI=1S/C13H22BrN3/c1-3-15-12-8-6-4-5-7-10(12)13-11(14)9-16-17(13)2/h9-10,12,15H,3-8H2,1-2H3
InChIKeyKBLDZDJYNMVYJU-UHFFFAOYSA-N
MW300.24 g/mol
LogP3.21
Rot. Bonds3

About 2-(4-bromo-1-methylpyrazol-5-yl)-N-ethylcycloheptan-1-amine

2-(4-bromo-1-methylpyrazol-5-yl)-N-ethylcycloheptan-1-amine (PubChem CID 114662950) has the molecular formula C13H22BrN3 and a molecular weight of 300.24 g/mol. Its IUPAC name is 2-(4-bromo-1-methylpyrazol-5-yl)-N-ethylcycloheptan-1-amine.

Molecular Properties

Compound Name2-(4-bromo-1-methylpyrazol-5-yl)-N-ethylcycloheptan-1-amine
PubChem CID114662950
Molecular FormulaC13H22BrN3
Molecular Weight300.24 g/mol
Exact Mass299.10
IUPAC Name2-(4-bromo-1-methylpyrazol-5-yl)-N-ethylcycloheptan-1-amine
SMILESCCNC1CCCCCC1c1c(Br)cnn1C
InChIInChI=1S/C13H22BrN3/c1-3-15-12-8-6-4-5-7-10(12)13-11(14)9-16-17(13)2/h9-10,12,15H,3-8H2,1-2H3
InChIKeyKBLDZDJYNMVYJU-UHFFFAOYSA-N
XLogP3.21
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1-methylpyrazol-5-yl)-N-ethylcycloheptan-1-amine?
The IUPAC name of 2-(4-bromo-1-methylpyrazol-5-yl)-N-ethylcycloheptan-1-amine (CID 114662950) is 2-(4-bromo-1-methylpyrazol-5-yl)-N-ethylcycloheptan-1-amine.
What is the SMILES notation for 2-(4-bromo-1-methylpyrazol-5-yl)-N-ethylcycloheptan-1-amine?
The canonical SMILES for 2-(4-bromo-1-methylpyrazol-5-yl)-N-ethylcycloheptan-1-amine is CCNC1CCCCCC1c1c(Br)cnn1C.
What is the InChIKey of 2-(4-bromo-1-methylpyrazol-5-yl)-N-ethylcycloheptan-1-amine?
The InChIKey is KBLDZDJYNMVYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3/c1-3-15-12-8-6-4-5-7-10(12)13-11(14)9-16-17(13)2/h9-10,12,15H,3-8H2,1-2H3.
What are the key properties of 2-(4-bromo-1-methylpyrazol-5-yl)-N-ethylcycloheptan-1-amine?
2-(4-bromo-1-methylpyrazol-5-yl)-N-ethylcycloheptan-1-amine has a molecular weight of 300.24 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1-methylpyrazol-5-yl)-N-ethylcycloheptan-1-amine is sourced from PubChem (CID 114662950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).