3-chloro-4-methyl-N-(2-pyrazol-1-ylethyl)aniline

C12H14ClN3 — CID 61491572

IUPAC3-chloro-4-methyl-N-(2-pyrazol-1-ylethyl)aniline
SMILESCc1ccc(NCCn2cccn2)cc1Cl
InChIInChI=1S/C12H14ClN3/c1-10-3-4-11(9-12(10)13)14-6-8-16-7-2-5-15-16/h2-5,7,9,14H,6,8H2,1H3
InChIKeyHJPRRYOFYISFGG-UHFFFAOYSA-N
MW235.72 g/mol
LogP2.96
Rot. Bonds4

About 3-chloro-4-methyl-N-(2-pyrazol-1-ylethyl)aniline

3-chloro-4-methyl-N-(2-pyrazol-1-ylethyl)aniline (PubChem CID 61491572) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-(2-pyrazol-1-ylethyl)aniline.

Molecular Properties

Compound Name3-chloro-4-methyl-N-(2-pyrazol-1-ylethyl)aniline
PubChem CID61491572
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC Name3-chloro-4-methyl-N-(2-pyrazol-1-ylethyl)aniline
SMILESCc1ccc(NCCn2cccn2)cc1Cl
InChIInChI=1S/C12H14ClN3/c1-10-3-4-11(9-12(10)13)14-6-8-16-7-2-5-15-16/h2-5,7,9,14H,6,8H2,1H3
InChIKeyHJPRRYOFYISFGG-UHFFFAOYSA-N
XLogP2.96
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-(2-pyrazol-1-ylethyl)aniline?
The IUPAC name of 3-chloro-4-methyl-N-(2-pyrazol-1-ylethyl)aniline (CID 61491572) is 3-chloro-4-methyl-N-(2-pyrazol-1-ylethyl)aniline.
What is the SMILES notation for 3-chloro-4-methyl-N-(2-pyrazol-1-ylethyl)aniline?
The canonical SMILES for 3-chloro-4-methyl-N-(2-pyrazol-1-ylethyl)aniline is Cc1ccc(NCCn2cccn2)cc1Cl.
What is the InChIKey of 3-chloro-4-methyl-N-(2-pyrazol-1-ylethyl)aniline?
The InChIKey is HJPRRYOFYISFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3/c1-10-3-4-11(9-12(10)13)14-6-8-16-7-2-5-15-16/h2-5,7,9,14H,6,8H2,1H3.
What are the key properties of 3-chloro-4-methyl-N-(2-pyrazol-1-ylethyl)aniline?
3-chloro-4-methyl-N-(2-pyrazol-1-ylethyl)aniline has a molecular weight of 235.72 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-N-(2-pyrazol-1-ylethyl)aniline is sourced from PubChem (CID 61491572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).