N-[1-(butylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[1-(4-propan-2-ylphenyl)-3-pyridin-2-ylpyrazol-5-yl]pentanamide

C35H43N5O3 — CID 20810362

About N-[1-(butylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[1-(4-propan-2-ylphenyl)-3-pyridin-2-ylpyrazol-5-yl]pentanamide

N-[1-(butylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[1-(4-propan-2-ylphenyl)-3-pyridin-2-ylpyrazol-5-yl]pentanamide (PubChem CID 20810362) has the molecular formula C35H43N5O3 and a molecular weight of 581.76 g/mol. Its IUPAC name is N-[1-(butylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[1-(4-propan-2-ylphenyl)-3-pyridin-2-ylpyrazol-5-yl]pentanamide.

Molecular Properties

• Compound Name: N-[1-(butylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[1-(4-propan-2-ylphenyl)-3-pyridin-2-ylpyrazol-5-yl]pentanamide
• PubChem CID: 20810362
• Molecular Formula: C35H43N5O3
• Molecular Weight: 581.76 g/mol
• Exact Mass: 581.34
• IUPAC Name: N-[1-(butylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[1-(4-propan-2-ylphenyl)-3-pyridin-2-ylpyrazol-5-yl]pentanamide
• SMILES: CCCCNC(=O)C(Cc1ccc(O)cc1)NC(=O)CCCCc1cc(-c2ccccn2)nn1-c1ccc(C(C)C)cc1
• InChI: InChI=1S/C35H43N5O3/c1-4-5-21-37-35(43)33(23-26-13-19-30(41)20-14-26)38-34(42)12-7-6-10-29-24-32(31-11-8-9-22-36-31)39-40(29)28-17-15-27(16-18-28)25(2)3/h8-9,11,13-20,22,24-25,33,41H,4-7,10,12,21,23H2,1-3H3,(H,37,43)(H,38,42)
• InChIKey: IFTYTODEABEVLL-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 109.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.76
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(butylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[1-(4-propan-2-ylphenyl)-3-pyridin-2-ylpyrazol-5-yl]pentanamide?

The IUPAC name of N-[1-(butylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[1-(4-propan-2-ylphenyl)-3-pyridin-2-ylpyrazol-5-yl]pentanamide (CID 20810362) is N-[1-(butylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[1-(4-propan-2-ylphenyl)-3-pyridin-2-ylpyrazol-5-yl]pentanamide.

What is the SMILES notation for N-[1-(butylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[1-(4-propan-2-ylphenyl)-3-pyridin-2-ylpyrazol-5-yl]pentanamide?

The canonical SMILES for N-[1-(butylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[1-(4-propan-2-ylphenyl)-3-pyridin-2-ylpyrazol-5-yl]pentanamide is CCCCNC(=O)C(Cc1ccc(O)cc1)NC(=O)CCCCc1cc(-c2ccccn2)nn1-c1ccc(C(C)C)cc1.

What is the InChIKey of N-[1-(butylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[1-(4-propan-2-ylphenyl)-3-pyridin-2-ylpyrazol-5-yl]pentanamide?

The InChIKey is IFTYTODEABEVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O3/c1-4-5-21-37-35(43)33(23-26-13-19-30(41)20-14-26)38-34(42)12-7-6-10-29-24-32(31-11-8-9-22-36-31)39-40(29)28-17-15-27(16-18-28)25(2)3/h8-9,11,13-20,22,24-25,33,41H,4-7,10,12,21,23H2,1-3H3,(H,37,43)(H,38,42).

What are the key properties of N-[1-(butylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[1-(4-propan-2-ylphenyl)-3-pyridin-2-ylpyrazol-5-yl]pentanamide?

N-[1-(butylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[1-(4-propan-2-ylphenyl)-3-pyridin-2-ylpyrazol-5-yl]pentanamide has a molecular weight of 581.76 g/mol, XLogP of 6.12, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(butylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[1-(4-propan-2-ylphenyl)-3-pyridin-2-ylpyrazol-5-yl]pentanamide is sourced from PubChem (CID 20810362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).