1-(4-chloro-1-methyl-3-propan-2-ylpyrazol-5-yl)ethanamine

C9H16ClN3 — CID 83831978

IUPAC1-(4-chloro-1-methyl-3-propan-2-ylpyrazol-5-yl)ethanamine
SMILESCC(C)c1nn(C)c(C(C)N)c1Cl
InChIInChI=1S/C9H16ClN3/c1-5(2)8-7(10)9(6(3)11)13(4)12-8/h5-6H,11H2,1-4H3
InChIKeySVQXFHQYHINFJS-UHFFFAOYSA-N
MW201.70 g/mol
LogP2.22
Rot. Bonds2

About 1-(4-chloro-1-methyl-3-propan-2-ylpyrazol-5-yl)ethanamine

1-(4-chloro-1-methyl-3-propan-2-ylpyrazol-5-yl)ethanamine (PubChem CID 83831978) has the molecular formula C9H16ClN3 and a molecular weight of 201.70 g/mol. Its IUPAC name is 1-(4-chloro-1-methyl-3-propan-2-ylpyrazol-5-yl)ethanamine.

Molecular Properties

Compound Name1-(4-chloro-1-methyl-3-propan-2-ylpyrazol-5-yl)ethanamine
PubChem CID83831978
Molecular FormulaC9H16ClN3
Molecular Weight201.70 g/mol
Exact Mass201.10
IUPAC Name1-(4-chloro-1-methyl-3-propan-2-ylpyrazol-5-yl)ethanamine
SMILESCC(C)c1nn(C)c(C(C)N)c1Cl
InChIInChI=1S/C9H16ClN3/c1-5(2)8-7(10)9(6(3)11)13(4)12-8/h5-6H,11H2,1-4H3
InChIKeySVQXFHQYHINFJS-UHFFFAOYSA-N
XLogP2.22
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.70
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-methyl-3-propan-2-ylpyrazol-5-yl)ethanamine?
The IUPAC name of 1-(4-chloro-1-methyl-3-propan-2-ylpyrazol-5-yl)ethanamine (CID 83831978) is 1-(4-chloro-1-methyl-3-propan-2-ylpyrazol-5-yl)ethanamine.
What is the SMILES notation for 1-(4-chloro-1-methyl-3-propan-2-ylpyrazol-5-yl)ethanamine?
The canonical SMILES for 1-(4-chloro-1-methyl-3-propan-2-ylpyrazol-5-yl)ethanamine is CC(C)c1nn(C)c(C(C)N)c1Cl.
What is the InChIKey of 1-(4-chloro-1-methyl-3-propan-2-ylpyrazol-5-yl)ethanamine?
The InChIKey is SVQXFHQYHINFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3/c1-5(2)8-7(10)9(6(3)11)13(4)12-8/h5-6H,11H2,1-4H3.
What are the key properties of 1-(4-chloro-1-methyl-3-propan-2-ylpyrazol-5-yl)ethanamine?
1-(4-chloro-1-methyl-3-propan-2-ylpyrazol-5-yl)ethanamine has a molecular weight of 201.70 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-methyl-3-propan-2-ylpyrazol-5-yl)ethanamine is sourced from PubChem (CID 83831978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).