3-(4-chloro-3-methylpyrazol-1-yl)-N-ethyl-2-methylbutan-1-amine

C11H20ClN3 — CID 81019736

IUPAC3-(4-chloro-3-methylpyrazol-1-yl)-N-ethyl-2-methylbutan-1-amine
SMILESCCNCC(C)C(C)n1cc(Cl)c(C)n1
InChIInChI=1S/C11H20ClN3/c1-5-13-6-8(2)10(4)15-7-11(12)9(3)14-15/h7-8,10,13H,5-6H2,1-4H3
InChIKeyLRKMNFIUKLVJTG-UHFFFAOYSA-N
MW229.75 g/mol
LogP2.65
Rot. Bonds5

About 3-(4-chloro-3-methylpyrazol-1-yl)-N-ethyl-2-methylbutan-1-amine

3-(4-chloro-3-methylpyrazol-1-yl)-N-ethyl-2-methylbutan-1-amine (PubChem CID 81019736) has the molecular formula C11H20ClN3 and a molecular weight of 229.75 g/mol. Its IUPAC name is 3-(4-chloro-3-methylpyrazol-1-yl)-N-ethyl-2-methylbutan-1-amine.

Molecular Properties

Compound Name3-(4-chloro-3-methylpyrazol-1-yl)-N-ethyl-2-methylbutan-1-amine
PubChem CID81019736
Molecular FormulaC11H20ClN3
Molecular Weight229.75 g/mol
Exact Mass229.13
IUPAC Name3-(4-chloro-3-methylpyrazol-1-yl)-N-ethyl-2-methylbutan-1-amine
SMILESCCNCC(C)C(C)n1cc(Cl)c(C)n1
InChIInChI=1S/C11H20ClN3/c1-5-13-6-8(2)10(4)15-7-11(12)9(3)14-15/h7-8,10,13H,5-6H2,1-4H3
InChIKeyLRKMNFIUKLVJTG-UHFFFAOYSA-N
XLogP2.65
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.75
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methylpyrazol-1-yl)-N-ethyl-2-methylbutan-1-amine?
The IUPAC name of 3-(4-chloro-3-methylpyrazol-1-yl)-N-ethyl-2-methylbutan-1-amine (CID 81019736) is 3-(4-chloro-3-methylpyrazol-1-yl)-N-ethyl-2-methylbutan-1-amine.
What is the SMILES notation for 3-(4-chloro-3-methylpyrazol-1-yl)-N-ethyl-2-methylbutan-1-amine?
The canonical SMILES for 3-(4-chloro-3-methylpyrazol-1-yl)-N-ethyl-2-methylbutan-1-amine is CCNCC(C)C(C)n1cc(Cl)c(C)n1.
What is the InChIKey of 3-(4-chloro-3-methylpyrazol-1-yl)-N-ethyl-2-methylbutan-1-amine?
The InChIKey is LRKMNFIUKLVJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClN3/c1-5-13-6-8(2)10(4)15-7-11(12)9(3)14-15/h7-8,10,13H,5-6H2,1-4H3.
What are the key properties of 3-(4-chloro-3-methylpyrazol-1-yl)-N-ethyl-2-methylbutan-1-amine?
3-(4-chloro-3-methylpyrazol-1-yl)-N-ethyl-2-methylbutan-1-amine has a molecular weight of 229.75 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methylpyrazol-1-yl)-N-ethyl-2-methylbutan-1-amine is sourced from PubChem (CID 81019736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).