4-(1-ethylpyrazol-4-yl)-3-fluoro-2-propan-2-ylbutan-1-amine

C12H22FN3 — CID 107443681

IUPAC4-(1-ethylpyrazol-4-yl)-3-fluoro-2-propan-2-ylbutan-1-amine
SMILESCCn1cc(CC(F)C(CN)C(C)C)cn1
InChIInChI=1S/C12H22FN3/c1-4-16-8-10(7-15-16)5-12(13)11(6-14)9(2)3/h7-9,11-12H,4-6,14H2,1-3H3
InChIKeyZQHVGUQBTHTLOF-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.01
Rot. Bonds6

About 4-(1-ethylpyrazol-4-yl)-3-fluoro-2-propan-2-ylbutan-1-amine

4-(1-ethylpyrazol-4-yl)-3-fluoro-2-propan-2-ylbutan-1-amine (PubChem CID 107443681) has the molecular formula C12H22FN3 and a molecular weight of 227.33 g/mol. Its IUPAC name is 4-(1-ethylpyrazol-4-yl)-3-fluoro-2-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name4-(1-ethylpyrazol-4-yl)-3-fluoro-2-propan-2-ylbutan-1-amine
PubChem CID107443681
Molecular FormulaC12H22FN3
Molecular Weight227.33 g/mol
Exact Mass227.18
IUPAC Name4-(1-ethylpyrazol-4-yl)-3-fluoro-2-propan-2-ylbutan-1-amine
SMILESCCn1cc(CC(F)C(CN)C(C)C)cn1
InChIInChI=1S/C12H22FN3/c1-4-16-8-10(7-15-16)5-12(13)11(6-14)9(2)3/h7-9,11-12H,4-6,14H2,1-3H3
InChIKeyZQHVGUQBTHTLOF-UHFFFAOYSA-N
XLogP2.01
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1-ethylpyrazol-4-yl)methyl]butan-1-amine
CID 62505904
2-amino-3-(1-ethylpyrazol-4-yl)propan-1-ol
CID 64571799
1-(1-ethylpyrazol-4-yl)-4-methylhexan-2-amine
CID 115822655
1-(1-ethylpyrazol-4-yl)-3-methyl-N-propylbutan-2-amine
CID 62125581
2-[(1-ethylpyrazol-4-yl)methyl]-3-methyl-N-propan-2-ylbutan-1-amine
CID 55082915
2-(1-ethylpyrazol-4-yl)-1-(4-fluorophenyl)ethanamine
CID 62126251
3-(1-ethylpyrazol-4-yl)-2-methyl-N-propan-2-ylpropan-1-amine
CID 62529282
1,4-diethylpyrazole;ethane
CID 143641951
[1-(1-ethylpyrazol-4-yl)-4-methylhexan-2-yl]hydrazine
CID 105291388
2-(1-ethylpyrazol-4-yl)-1-(furan-2-yl)ethanamine
CID 62716130
3-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methylpropan-1-amine
CID 55041230
N-ethyl-1-(1-ethylpyrazol-4-yl)-3,3-dimethylbutan-2-amine
CID 62126621

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethylpyrazol-4-yl)-3-fluoro-2-propan-2-ylbutan-1-amine?
The IUPAC name of 4-(1-ethylpyrazol-4-yl)-3-fluoro-2-propan-2-ylbutan-1-amine (CID 107443681) is 4-(1-ethylpyrazol-4-yl)-3-fluoro-2-propan-2-ylbutan-1-amine.
What is the SMILES notation for 4-(1-ethylpyrazol-4-yl)-3-fluoro-2-propan-2-ylbutan-1-amine?
The canonical SMILES for 4-(1-ethylpyrazol-4-yl)-3-fluoro-2-propan-2-ylbutan-1-amine is CCn1cc(CC(F)C(CN)C(C)C)cn1.
What is the InChIKey of 4-(1-ethylpyrazol-4-yl)-3-fluoro-2-propan-2-ylbutan-1-amine?
The InChIKey is ZQHVGUQBTHTLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FN3/c1-4-16-8-10(7-15-16)5-12(13)11(6-14)9(2)3/h7-9,11-12H,4-6,14H2,1-3H3.
What are the key properties of 4-(1-ethylpyrazol-4-yl)-3-fluoro-2-propan-2-ylbutan-1-amine?
4-(1-ethylpyrazol-4-yl)-3-fluoro-2-propan-2-ylbutan-1-amine has a molecular weight of 227.33 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethylpyrazol-4-yl)-3-fluoro-2-propan-2-ylbutan-1-amine is sourced from PubChem (CID 107443681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).