3-fluoro-4-[3-(2-fluorobut-3-en-2-yl)-1-methylpyrazol-5-yl]aniline

C14H15F2N3 — CID 123629485

IUPAC3-fluoro-4-[3-(2-fluorobut-3-en-2-yl)-1-methylpyrazol-5-yl]aniline
SMILESC=CC(C)(F)c1cc(-c2ccc(N)cc2F)n(C)n1
InChIInChI=1S/C14H15F2N3/c1-4-14(2,16)13-8-12(19(3)18-13)10-6-5-9(17)7-11(10)15/h4-8H,1,17H2,2-3H3
InChIKeyYHENKQUDIYTMMG-UHFFFAOYSA-N
MW263.29 g/mol
LogP3.18
Rot. Bonds3

About 3-fluoro-4-[3-(2-fluorobut-3-en-2-yl)-1-methylpyrazol-5-yl]aniline

3-fluoro-4-[3-(2-fluorobut-3-en-2-yl)-1-methylpyrazol-5-yl]aniline (PubChem CID 123629485) has the molecular formula C14H15F2N3 and a molecular weight of 263.29 g/mol. Its IUPAC name is 3-fluoro-4-[3-(2-fluorobut-3-en-2-yl)-1-methylpyrazol-5-yl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[3-(2-fluorobut-3-en-2-yl)-1-methylpyrazol-5-yl]aniline
PubChem CID123629485
Molecular FormulaC14H15F2N3
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name3-fluoro-4-[3-(2-fluorobut-3-en-2-yl)-1-methylpyrazol-5-yl]aniline
SMILESC=CC(C)(F)c1cc(-c2ccc(N)cc2F)n(C)n1
InChIInChI=1S/C14H15F2N3/c1-4-14(2,16)13-8-12(19(3)18-13)10-6-5-9(17)7-11(10)15/h4-8H,1,17H2,2-3H3
InChIKeyYHENKQUDIYTMMG-UHFFFAOYSA-N
XLogP3.18
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Difenzoquat
CID 39425
3,5-Dimethyl-1-(phenylmethyl)-1H-pyrazol-4-amine
CID 206697
1-Methyl-3-phenyl-1H-pyrazol-5-amine
CID 517779
1-Methyl-3-phenyl-1H-pyrazole
CID 137946
4-(1H-pyrazol-1-ylmethyl)aniline
CID 2764412
(1-methyl-1H-pyrazol-5-yl)(phenyl)methanamine
CID 43817898
3-(4-Fluoro-phenyl)-2-isopropyl-2,4,5,6,7,8-hexahydro-1,2,6-triaza-azulene
CID 11391654
2-ethyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
CID 24873261
(1S,3R)-N-((5-(3,5-difluorophenyl)-1,4-dimethyl-1H-pyrazol-3-yl)methyl)-3-fluorocyclopentanamine
CID 45273537
1-((4-Fluorophenyl)methyl)-3,5-dimethyl-1H-pyrazol-4-amine
CID 573307
3,5-dimethyl-1-(2-phenylethyl)-1H-pyrazole
CID 573288
4-(1-Methyl-1H-pyrazol-3-yl)-phenylamine
CID 18526375

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-(2-fluorobut-3-en-2-yl)-1-methylpyrazol-5-yl]aniline?
The IUPAC name of 3-fluoro-4-[3-(2-fluorobut-3-en-2-yl)-1-methylpyrazol-5-yl]aniline (CID 123629485) is 3-fluoro-4-[3-(2-fluorobut-3-en-2-yl)-1-methylpyrazol-5-yl]aniline.
What is the SMILES notation for 3-fluoro-4-[3-(2-fluorobut-3-en-2-yl)-1-methylpyrazol-5-yl]aniline?
The canonical SMILES for 3-fluoro-4-[3-(2-fluorobut-3-en-2-yl)-1-methylpyrazol-5-yl]aniline is C=CC(C)(F)c1cc(-c2ccc(N)cc2F)n(C)n1.
What is the InChIKey of 3-fluoro-4-[3-(2-fluorobut-3-en-2-yl)-1-methylpyrazol-5-yl]aniline?
The InChIKey is YHENKQUDIYTMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3/c1-4-14(2,16)13-8-12(19(3)18-13)10-6-5-9(17)7-11(10)15/h4-8H,1,17H2,2-3H3.
What are the key properties of 3-fluoro-4-[3-(2-fluorobut-3-en-2-yl)-1-methylpyrazol-5-yl]aniline?
3-fluoro-4-[3-(2-fluorobut-3-en-2-yl)-1-methylpyrazol-5-yl]aniline has a molecular weight of 263.29 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-(2-fluorobut-3-en-2-yl)-1-methylpyrazol-5-yl]aniline is sourced from PubChem (CID 123629485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).