2-[1-(4-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]ethanamine

C13H16ClN3 — CID 82297303

IUPAC2-[1-(4-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]ethanamine
SMILESCc1cc(Cl)ccc1-n1ncc(CCN)c1C
InChIInChI=1S/C13H16ClN3/c1-9-7-12(14)3-4-13(9)17-10(2)11(5-6-15)8-16-17/h3-4,7-8H,5-6,15H2,1-2H3
InChIKeyBCHFSWICLTXEEU-UHFFFAOYSA-N
MW249.75 g/mol
LogP2.64
Rot. Bonds3

About 2-[1-(4-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]ethanamine

2-[1-(4-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]ethanamine (PubChem CID 82297303) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is 2-[1-(4-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[1-(4-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]ethanamine
PubChem CID82297303
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name2-[1-(4-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]ethanamine
SMILESCc1cc(Cl)ccc1-n1ncc(CCN)c1C
InChIInChI=1S/C13H16ClN3/c1-9-7-12(14)3-4-13(9)17-10(2)11(5-6-15)8-16-17/h3-4,7-8H,5-6,15H2,1-2H3
InChIKeyBCHFSWICLTXEEU-UHFFFAOYSA-N
XLogP2.64
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(2,5-dichlorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 95473477
2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 82291486
2-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 82291485
[1-(4-bromo-2-methylphenyl)-5-methylpyrazol-4-yl]methanamine
CID 82307236
[1-(4-chloro-2-methylphenyl)-5-methyltriazol-4-yl]methanamine
CID 82195240
2-(4-chloro-2-methylphenyl)ethanamine;hydrochloride
CID 71089492
2-[2-(4-chloro-2-methylphenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]ethanamine
CID 98020555
2-[1-(2,5-dichlorophenyl)-5-methylpyrazol-4-yl]acetonitrile
CID 82528220
1-(5-chloro-2-methoxyphenyl)-4-(chloromethyl)-5-methylpyrazole
CID 82528095
2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]ethanol
CID 105498410
2-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanamine
CID 82305490
2-[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]ethanamine
CID 95457156

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]ethanamine?
The IUPAC name of 2-[1-(4-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]ethanamine (CID 82297303) is 2-[1-(4-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]ethanamine.
What is the SMILES notation for 2-[1-(4-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]ethanamine?
The canonical SMILES for 2-[1-(4-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]ethanamine is Cc1cc(Cl)ccc1-n1ncc(CCN)c1C.
What is the InChIKey of 2-[1-(4-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]ethanamine?
The InChIKey is BCHFSWICLTXEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-9-7-12(14)3-4-13(9)17-10(2)11(5-6-15)8-16-17/h3-4,7-8H,5-6,15H2,1-2H3.
What are the key properties of 2-[1-(4-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]ethanamine?
2-[1-(4-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]ethanamine has a molecular weight of 249.75 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]ethanamine is sourced from PubChem (CID 82297303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).