3-fluoro-5-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline

C12H14FN3 — CID 79055182

IUPAC3-fluoro-5-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
SMILESCc1cc(F)cc(NC(C)c2ccn[nH]2)c1
InChIInChI=1S/C12H14FN3/c1-8-5-10(13)7-11(6-8)15-9(2)12-3-4-14-16-12/h3-7,9,15H,1-2H3,(H,14,16)
InChIKeyBKMIOVJQSDQSTG-UHFFFAOYSA-N
MW219.26 g/mol
LogP3.03
Rot. Bonds3

About 3-fluoro-5-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline

3-fluoro-5-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline (PubChem CID 79055182) has the molecular formula C12H14FN3 and a molecular weight of 219.26 g/mol. Its IUPAC name is 3-fluoro-5-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline.

Molecular Properties

Compound Name3-fluoro-5-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
PubChem CID79055182
Molecular FormulaC12H14FN3
Molecular Weight219.26 g/mol
Exact Mass219.12
IUPAC Name3-fluoro-5-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
SMILESCc1cc(F)cc(NC(C)c2ccn[nH]2)c1
InChIInChI=1S/C12H14FN3/c1-8-5-10(13)7-11(6-8)15-9(2)12-3-4-14-16-12/h3-7,9,15H,1-2H3,(H,14,16)
InChIKeyBKMIOVJQSDQSTG-UHFFFAOYSA-N
XLogP3.03
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline?
The IUPAC name of 3-fluoro-5-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline (CID 79055182) is 3-fluoro-5-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline.
What is the SMILES notation for 3-fluoro-5-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline?
The canonical SMILES for 3-fluoro-5-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline is Cc1cc(F)cc(NC(C)c2ccn[nH]2)c1.
What is the InChIKey of 3-fluoro-5-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline?
The InChIKey is BKMIOVJQSDQSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3/c1-8-5-10(13)7-11(6-8)15-9(2)12-3-4-14-16-12/h3-7,9,15H,1-2H3,(H,14,16).
What are the key properties of 3-fluoro-5-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline?
3-fluoro-5-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline has a molecular weight of 219.26 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline is sourced from PubChem (CID 79055182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).