2-[1-(3-chloro-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanamine

C14H18ClN3 — CID 82091408

IUPAC2-[1-(3-chloro-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanamine
SMILESCc1nn(-c2cccc(Cl)c2C)c(C)c1CCN
InChIInChI=1S/C14H18ClN3/c1-9-13(15)5-4-6-14(9)18-11(3)12(7-8-16)10(2)17-18/h4-6H,7-8,16H2,1-3H3
InChIKeyNCDDSKFUDKJUEF-UHFFFAOYSA-N
MW263.77 g/mol
LogP2.95
Rot. Bonds3

About 2-[1-(3-chloro-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanamine

2-[1-(3-chloro-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanamine (PubChem CID 82091408) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is 2-[1-(3-chloro-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[1-(3-chloro-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanamine
PubChem CID82091408
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC Name2-[1-(3-chloro-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanamine
SMILESCc1nn(-c2cccc(Cl)c2C)c(C)c1CCN
InChIInChI=1S/C14H18ClN3/c1-9-13(15)5-4-6-14(9)18-11(3)12(7-8-16)10(2)17-18/h4-6H,7-8,16H2,1-3H3
InChIKeyNCDDSKFUDKJUEF-UHFFFAOYSA-N
XLogP2.95
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanamine?
The IUPAC name of 2-[1-(3-chloro-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanamine (CID 82091408) is 2-[1-(3-chloro-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanamine.
What is the SMILES notation for 2-[1-(3-chloro-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanamine?
The canonical SMILES for 2-[1-(3-chloro-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanamine is Cc1nn(-c2cccc(Cl)c2C)c(C)c1CCN.
What is the InChIKey of 2-[1-(3-chloro-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanamine?
The InChIKey is NCDDSKFUDKJUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-9-13(15)5-4-6-14(9)18-11(3)12(7-8-16)10(2)17-18/h4-6H,7-8,16H2,1-3H3.
What are the key properties of 2-[1-(3-chloro-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanamine?
2-[1-(3-chloro-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanamine has a molecular weight of 263.77 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanamine is sourced from PubChem (CID 82091408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).