3-[2-(5-fluoro-1-propan-2-ylpyrazol-4-yl)ethynyl]aniline

C14H14FN3 — CID 114244172

IUPAC3-[2-(5-fluoro-1-propan-2-ylpyrazol-4-yl)ethynyl]aniline
SMILESCC(C)n1ncc(C#Cc2cccc(N)c2)c1F
InChIInChI=1S/C14H14FN3/c1-10(2)18-14(15)12(9-17-18)7-6-11-4-3-5-13(16)8-11/h3-5,8-10H,16H2,1-2H3
InChIKeyKPTGUPPYVYQIIP-UHFFFAOYSA-N
MW243.28 g/mol
LogP2.59
Rot. Bonds1

About 3-[2-(5-fluoro-1-propan-2-ylpyrazol-4-yl)ethynyl]aniline

3-[2-(5-fluoro-1-propan-2-ylpyrazol-4-yl)ethynyl]aniline (PubChem CID 114244172) has the molecular formula C14H14FN3 and a molecular weight of 243.28 g/mol. Its IUPAC name is 3-[2-(5-fluoro-1-propan-2-ylpyrazol-4-yl)ethynyl]aniline.

Molecular Properties

Compound Name3-[2-(5-fluoro-1-propan-2-ylpyrazol-4-yl)ethynyl]aniline
PubChem CID114244172
Molecular FormulaC14H14FN3
Molecular Weight243.28 g/mol
Exact Mass243.12
IUPAC Name3-[2-(5-fluoro-1-propan-2-ylpyrazol-4-yl)ethynyl]aniline
SMILESCC(C)n1ncc(C#Cc2cccc(N)c2)c1F
InChIInChI=1S/C14H14FN3/c1-10(2)18-14(15)12(9-17-18)7-6-11-4-3-5-13(16)8-11/h3-5,8-10H,16H2,1-2H3
InChIKeyKPTGUPPYVYQIIP-UHFFFAOYSA-N
XLogP2.59
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-methylsulfanylphenyl)ethynyl]aniline
CID 146003705
(2S)-4-(3-aminophenyl)but-3-yn-2-ol
CID 129391691
3-[2-(4-bromo-3-chloro-2-fluorophenyl)ethynyl]aniline
CID 106763112
[3-(5-fluoro-1-propan-2-ylpyrazol-4-yl)phenyl]methanamine
CID 114244098
2-[2-(3-aminophenyl)ethynyl]benzonitrile
CID 71528038
3-[2-(2,4,6-trifluorophenyl)ethynyl]aniline
CID 60800655
3-(4-phenylbuta-1,3-diynyl)aniline
CID 71417965
3-[2-(3-chloro-4-fluorophenyl)ethynyl]aniline
CID 146002837
3-[2-(3-ethynyl-5-fluorophenyl)ethynyl]aniline
CID 143318429
4-[2-(3-aminophenyl)ethynyl]-2,6-dimethylphenol
CID 141482059
3-(3-methoxyprop-1-ynyl)aniline
CID 71445987
5-chloro-2-(5-fluoro-1-propan-2-ylpyrazol-4-yl)aniline
CID 114244089

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-fluoro-1-propan-2-ylpyrazol-4-yl)ethynyl]aniline?
The IUPAC name of 3-[2-(5-fluoro-1-propan-2-ylpyrazol-4-yl)ethynyl]aniline (CID 114244172) is 3-[2-(5-fluoro-1-propan-2-ylpyrazol-4-yl)ethynyl]aniline.
What is the SMILES notation for 3-[2-(5-fluoro-1-propan-2-ylpyrazol-4-yl)ethynyl]aniline?
The canonical SMILES for 3-[2-(5-fluoro-1-propan-2-ylpyrazol-4-yl)ethynyl]aniline is CC(C)n1ncc(C#Cc2cccc(N)c2)c1F.
What is the InChIKey of 3-[2-(5-fluoro-1-propan-2-ylpyrazol-4-yl)ethynyl]aniline?
The InChIKey is KPTGUPPYVYQIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3/c1-10(2)18-14(15)12(9-17-18)7-6-11-4-3-5-13(16)8-11/h3-5,8-10H,16H2,1-2H3.
What are the key properties of 3-[2-(5-fluoro-1-propan-2-ylpyrazol-4-yl)ethynyl]aniline?
3-[2-(5-fluoro-1-propan-2-ylpyrazol-4-yl)ethynyl]aniline has a molecular weight of 243.28 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-fluoro-1-propan-2-ylpyrazol-4-yl)ethynyl]aniline is sourced from PubChem (CID 114244172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).