2-ethoxy-4-fluoro-N-(1H-pyrazol-5-ylmethyl)aniline

C12H14FN3O — CID 43730176

IUPAC2-ethoxy-4-fluoro-N-(1H-pyrazol-5-ylmethyl)aniline
SMILESCCOc1cc(F)ccc1NCc1ccn[nH]1
InChIInChI=1S/C12H14FN3O/c1-2-17-12-7-9(13)3-4-11(12)14-8-10-5-6-15-16-10/h3-7,14H,2,8H2,1H3,(H,15,16)
InChIKeyGGMQOEHTSORLCX-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.56
Rot. Bonds5

About 2-ethoxy-4-fluoro-N-(1H-pyrazol-5-ylmethyl)aniline

2-ethoxy-4-fluoro-N-(1H-pyrazol-5-ylmethyl)aniline (PubChem CID 43730176) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is 2-ethoxy-4-fluoro-N-(1H-pyrazol-5-ylmethyl)aniline.

Molecular Properties

Compound Name2-ethoxy-4-fluoro-N-(1H-pyrazol-5-ylmethyl)aniline
PubChem CID43730176
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name2-ethoxy-4-fluoro-N-(1H-pyrazol-5-ylmethyl)aniline
SMILESCCOc1cc(F)ccc1NCc1ccn[nH]1
InChIInChI=1S/C12H14FN3O/c1-2-17-12-7-9(13)3-4-11(12)14-8-10-5-6-15-16-10/h3-7,14H,2,8H2,1H3,(H,15,16)
InChIKeyGGMQOEHTSORLCX-UHFFFAOYSA-N
XLogP2.56
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-fluoro-N-(1H-pyrazol-5-ylmethyl)aniline?
The IUPAC name of 2-ethoxy-4-fluoro-N-(1H-pyrazol-5-ylmethyl)aniline (CID 43730176) is 2-ethoxy-4-fluoro-N-(1H-pyrazol-5-ylmethyl)aniline.
What is the SMILES notation for 2-ethoxy-4-fluoro-N-(1H-pyrazol-5-ylmethyl)aniline?
The canonical SMILES for 2-ethoxy-4-fluoro-N-(1H-pyrazol-5-ylmethyl)aniline is CCOc1cc(F)ccc1NCc1ccn[nH]1.
What is the InChIKey of 2-ethoxy-4-fluoro-N-(1H-pyrazol-5-ylmethyl)aniline?
The InChIKey is GGMQOEHTSORLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c1-2-17-12-7-9(13)3-4-11(12)14-8-10-5-6-15-16-10/h3-7,14H,2,8H2,1H3,(H,15,16).
What are the key properties of 2-ethoxy-4-fluoro-N-(1H-pyrazol-5-ylmethyl)aniline?
2-ethoxy-4-fluoro-N-(1H-pyrazol-5-ylmethyl)aniline has a molecular weight of 235.26 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-fluoro-N-(1H-pyrazol-5-ylmethyl)aniline is sourced from PubChem (CID 43730176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).