N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]nonanamide

C28H43ClN4O2 — CID 4253712

About N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]nonanamide

N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]nonanamide (PubChem CID 4253712) has the molecular formula C28H43ClN4O2 and a molecular weight of 503.13 g/mol. Its IUPAC name is N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]nonanamide.

Molecular Properties

• Compound Name: N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]nonanamide
• PubChem CID: 4253712
• Molecular Formula: C28H43ClN4O2
• Molecular Weight: 503.13 g/mol
• Exact Mass: 502.31
• IUPAC Name: N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]nonanamide
• SMILES: CCCCCCCCC(=O)N(CCCC)CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl
• InChI: InChI=1S/C28H43ClN4O2/c1-6-8-10-11-12-13-18-27(35)32(19-9-7-2)21-26(34)30-25-20-24(28(3,4)5)31-33(25)23-17-15-14-16-22(23)29/h14-17,20H,6-13,18-19,21H2,1-5H3,(H,30,34)
• InChIKey: NLCLJBKWAMWSDM-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.13
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]nonanamide?

The IUPAC name of N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]nonanamide (CID 4253712) is N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]nonanamide.

What is the SMILES notation for N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]nonanamide?

The canonical SMILES for N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]nonanamide is CCCCCCCCC(=O)N(CCCC)CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl.

What is the InChIKey of N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]nonanamide?

The InChIKey is NLCLJBKWAMWSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43ClN4O2/c1-6-8-10-11-12-13-18-27(35)32(19-9-7-2)21-26(34)30-25-20-24(28(3,4)5)31-33(25)23-17-15-14-16-22(23)29/h14-17,20H,6-13,18-19,21H2,1-5H3,(H,30,34).

What are the key properties of N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]nonanamide?

N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]nonanamide has a molecular weight of 503.13 g/mol, XLogP of 7.14, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]nonanamide is sourced from PubChem (CID 4253712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).