1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-fluoro-2,3-dihydroinden-1-amine

C17H22FN3 — CID 116532032

IUPAC1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-fluoro-2,3-dihydroinden-1-amine
SMILESCCC(C)n1ccc(CC2(N)CCc3cc(F)ccc32)n1
InChIInChI=1S/C17H22FN3/c1-3-12(2)21-9-7-15(20-21)11-17(19)8-6-13-10-14(18)4-5-16(13)17/h4-5,7,9-10,12H,3,6,8,11,19H2,1-2H3
InChIKeyKBVRXRNSAUITRC-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.34
Rot. Bonds4

About 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-fluoro-2,3-dihydroinden-1-amine

1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-fluoro-2,3-dihydroinden-1-amine (PubChem CID 116532032) has the molecular formula C17H22FN3 and a molecular weight of 287.38 g/mol. Its IUPAC name is 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-fluoro-2,3-dihydroinden-1-amine.

Molecular Properties

Compound Name1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-fluoro-2,3-dihydroinden-1-amine
PubChem CID116532032
Molecular FormulaC17H22FN3
Molecular Weight287.38 g/mol
Exact Mass287.18
IUPAC Name1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-fluoro-2,3-dihydroinden-1-amine
SMILESCCC(C)n1ccc(CC2(N)CCc3cc(F)ccc32)n1
InChIInChI=1S/C17H22FN3/c1-3-12(2)21-9-7-15(20-21)11-17(19)8-6-13-10-14(18)4-5-16(13)17/h4-5,7,9-10,12H,3,6,8,11,19H2,1-2H3
InChIKeyKBVRXRNSAUITRC-UHFFFAOYSA-N
XLogP3.34
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-fluoro-2,3-dihydroinden-1-amine?
The IUPAC name of 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-fluoro-2,3-dihydroinden-1-amine (CID 116532032) is 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-fluoro-2,3-dihydroinden-1-amine.
What is the SMILES notation for 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-fluoro-2,3-dihydroinden-1-amine?
The canonical SMILES for 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-fluoro-2,3-dihydroinden-1-amine is CCC(C)n1ccc(CC2(N)CCc3cc(F)ccc32)n1.
What is the InChIKey of 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-fluoro-2,3-dihydroinden-1-amine?
The InChIKey is KBVRXRNSAUITRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3/c1-3-12(2)21-9-7-15(20-21)11-17(19)8-6-13-10-14(18)4-5-16(13)17/h4-5,7,9-10,12H,3,6,8,11,19H2,1-2H3.
What are the key properties of 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-fluoro-2,3-dihydroinden-1-amine?
1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-fluoro-2,3-dihydroinden-1-amine has a molecular weight of 287.38 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-fluoro-2,3-dihydroinden-1-amine is sourced from PubChem (CID 116532032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).