3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylidene]cyclohexan-1-amine

C13H20BrN3 — CID 79880458

IUPAC3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylidene]cyclohexan-1-amine
SMILESCCn1nc(C)c(Br)c1C=C1CCCC(N)C1
InChIInChI=1S/C13H20BrN3/c1-3-17-12(13(14)9(2)16-17)8-10-5-4-6-11(15)7-10/h8,11H,3-7,15H2,1-2H3
InChIKeyJQQOVLXJDUVWAZ-UHFFFAOYSA-N
MW298.23 g/mol
LogP3.26
Rot. Bonds2

About 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylidene]cyclohexan-1-amine

3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylidene]cyclohexan-1-amine (PubChem CID 79880458) has the molecular formula C13H20BrN3 and a molecular weight of 298.23 g/mol. Its IUPAC name is 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylidene]cyclohexan-1-amine.

Molecular Properties

Compound Name3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylidene]cyclohexan-1-amine
PubChem CID79880458
Molecular FormulaC13H20BrN3
Molecular Weight298.23 g/mol
Exact Mass297.08
IUPAC Name3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylidene]cyclohexan-1-amine
SMILESCCn1nc(C)c(Br)c1C=C1CCCC(N)C1
InChIInChI=1S/C13H20BrN3/c1-3-17-12(13(14)9(2)16-17)8-10-5-4-6-11(15)7-10/h8,11H,3-7,15H2,1-2H3
InChIKeyJQQOVLXJDUVWAZ-UHFFFAOYSA-N
XLogP3.26
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.23
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylidene]cyclohexan-1-amine?
The IUPAC name of 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylidene]cyclohexan-1-amine (CID 79880458) is 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylidene]cyclohexan-1-amine.
What is the SMILES notation for 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylidene]cyclohexan-1-amine?
The canonical SMILES for 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylidene]cyclohexan-1-amine is CCn1nc(C)c(Br)c1C=C1CCCC(N)C1.
What is the InChIKey of 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylidene]cyclohexan-1-amine?
The InChIKey is JQQOVLXJDUVWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3/c1-3-17-12(13(14)9(2)16-17)8-10-5-4-6-11(15)7-10/h8,11H,3-7,15H2,1-2H3.
What are the key properties of 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylidene]cyclohexan-1-amine?
3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylidene]cyclohexan-1-amine has a molecular weight of 298.23 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylidene]cyclohexan-1-amine is sourced from PubChem (CID 79880458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).