1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(4-methoxyphenyl)pyrazol-1-yl]ethanone

C24H24FN5O2 — CID 163657667

IUPAC1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(4-methoxyphenyl)pyrazol-1-yl]ethanone
SMILES[C-]#[N+]c1ccc(-c2nn(CC(=O)N3CCC[C@@H](N)C3)cc2-c2ccc(OC)cc2)cc1F
InChIInChI=1S/C24H24FN5O2/c1-27-22-10-7-17(12-21(22)25)24-20(16-5-8-19(32-2)9-6-16)14-30(28-24)15-23(31)29-11-3-4-18(26)13-29/h5-10,12,14,18H,3-4,11,13,15,26H2,2H3/t18-/m1/s1
InChIKeyIRQSNLWZEZVSKX-GOSISDBHSA-N
MW433.49 g/mol
LogP3.87
Rot. Bonds5

About 1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(4-methoxyphenyl)pyrazol-1-yl]ethanone

1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(4-methoxyphenyl)pyrazol-1-yl]ethanone (PubChem CID 163657667) has the molecular formula C24H24FN5O2 and a molecular weight of 433.49 g/mol. Its IUPAC name is 1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(4-methoxyphenyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(4-methoxyphenyl)pyrazol-1-yl]ethanone
PubChem CID163657667
Molecular FormulaC24H24FN5O2
Molecular Weight433.49 g/mol
Exact Mass433.19
IUPAC Name1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(4-methoxyphenyl)pyrazol-1-yl]ethanone
SMILES[C-]#[N+]c1ccc(-c2nn(CC(=O)N3CCC[C@@H](N)C3)cc2-c2ccc(OC)cc2)cc1F
InChIInChI=1S/C24H24FN5O2/c1-27-22-10-7-17(12-21(22)25)24-20(16-5-8-19(32-2)9-6-16)14-30(28-24)15-23(31)29-11-3-4-18(26)13-29/h5-10,12,14,18H,3-4,11,13,15,26H2,2H3/t18-/m1/s1
InChIKeyIRQSNLWZEZVSKX-GOSISDBHSA-N
XLogP3.87
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(4-methoxyphenyl)pyrazol-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(4-methoxyphenyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(4-methoxyphenyl)pyrazol-1-yl]ethanone (CID 163657667) is 1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(4-methoxyphenyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(4-methoxyphenyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(4-methoxyphenyl)pyrazol-1-yl]ethanone is [C-]#[N+]c1ccc(-c2nn(CC(=O)N3CCC[C@@H](N)C3)cc2-c2ccc(OC)cc2)cc1F.
What is the InChIKey of 1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(4-methoxyphenyl)pyrazol-1-yl]ethanone?
The InChIKey is IRQSNLWZEZVSKX-GOSISDBHSA-N. The full InChI is InChI=1S/C24H24FN5O2/c1-27-22-10-7-17(12-21(22)25)24-20(16-5-8-19(32-2)9-6-16)14-30(28-24)15-23(31)29-11-3-4-18(26)13-29/h5-10,12,14,18H,3-4,11,13,15,26H2,2H3/t18-/m1/s1.
What are the key properties of 1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(4-methoxyphenyl)pyrazol-1-yl]ethanone?
1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(4-methoxyphenyl)pyrazol-1-yl]ethanone has a molecular weight of 433.49 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(4-methoxyphenyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 163657667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).