3-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2-methylaniline

C13H16ClN3 — CID 115762690

IUPAC3-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2-methylaniline
SMILESCCn1nccc1CNc1cccc(Cl)c1C
InChIInChI=1S/C13H16ClN3/c1-3-17-11(7-8-16-17)9-15-13-6-4-5-12(14)10(13)2/h4-8,15H,3,9H2,1-2H3
InChIKeyIWJRFDYAEXRZQJ-UHFFFAOYSA-N
MW249.75 g/mol
LogP3.48
Rot. Bonds4

About 3-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2-methylaniline

3-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2-methylaniline (PubChem CID 115762690) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is 3-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2-methylaniline.

Molecular Properties

Compound Name3-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2-methylaniline
PubChem CID115762690
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name3-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2-methylaniline
SMILESCCn1nccc1CNc1cccc(Cl)c1C
InChIInChI=1S/C13H16ClN3/c1-3-17-11(7-8-16-17)9-15-13-6-4-5-12(14)10(13)2/h4-8,15H,3,9H2,1-2H3
InChIKeyIWJRFDYAEXRZQJ-UHFFFAOYSA-N
XLogP3.48
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-ethylpyrazol-3-yl)methyl]-2-methylpyridin-3-amine
CID 115762824
2-bromo-N-[(2-ethylpyrazol-3-yl)methyl]pyridin-3-amine
CID 104819748
N-[(2-ethylpyrazol-3-yl)methyl]-2-ethylsulfonylaniline
CID 114555359
N-[(2-ethylpyrazol-3-yl)methyl]-2-ethylsulfanylaniline
CID 115762792
4-chloro-N-[(2-ethylpyrazol-3-yl)methyl]aniline
CID 115866130
4-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2,5-dimethoxyaniline
CID 115866170
5-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2,4-dimethoxyaniline
CID 115761863
N-[(2-ethylpyrazol-3-yl)methyl]-2-pyrazol-1-ylpyridin-3-amine
CID 75505630
5-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-4-nitroaniline
CID 114556103
N-[(2-ethylpyrazol-3-yl)methyl]-2-methoxy-5-methylaniline
CID 19619277
4-bromo-N-[(2-ethylpyrazol-3-yl)methyl]naphthalen-1-amine
CID 114556070
3-chloro-N-[(5-ethylfuran-2-yl)methyl]-2-methylaniline
CID 55062751

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2-methylaniline?
The IUPAC name of 3-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2-methylaniline (CID 115762690) is 3-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2-methylaniline.
What is the SMILES notation for 3-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2-methylaniline?
The canonical SMILES for 3-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2-methylaniline is CCn1nccc1CNc1cccc(Cl)c1C.
What is the InChIKey of 3-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2-methylaniline?
The InChIKey is IWJRFDYAEXRZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-3-17-11(7-8-16-17)9-15-13-6-4-5-12(14)10(13)2/h4-8,15H,3,9H2,1-2H3.
What are the key properties of 3-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2-methylaniline?
3-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2-methylaniline has a molecular weight of 249.75 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2-methylaniline is sourced from PubChem (CID 115762690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).