N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-(2-methylpropyl)propanamide

C25H37ClN4O3 — CID 42733618

About N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-(2-methylpropyl)propanamide

N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-(2-methylpropyl)propanamide (PubChem CID 42733618) has the molecular formula C25H37ClN4O3 and a molecular weight of 477.05 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-(2-methylpropyl)propanamide
• PubChem CID: 42733618
• Molecular Formula: C25H37ClN4O3
• Molecular Weight: 477.05 g/mol
• Exact Mass: 476.26
• IUPAC Name: N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-(2-methylpropyl)propanamide
• SMILES: COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(CC(C)C)C(=O)C(C)(C)CCl)cc1
• InChI: InChI=1S/C25H37ClN4O3/c1-17(2)14-29(23(32)25(6,7)16-26)15-22(31)27-21-13-20(24(3,4)5)28-30(21)18-9-11-19(33-8)12-10-18/h9-13,17H,14-16H2,1-8H3,(H,27,31)
• InChIKey: YFSCWOOHQFUYDW-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.05
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-(2-methylpropyl)propanamide?

The IUPAC name of N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-(2-methylpropyl)propanamide (CID 42733618) is N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-(2-methylpropyl)propanamide.

What is the SMILES notation for N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-(2-methylpropyl)propanamide?

The canonical SMILES for N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-(2-methylpropyl)propanamide is COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(CC(C)C)C(=O)C(C)(C)CCl)cc1.

What is the InChIKey of N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-(2-methylpropyl)propanamide?

The InChIKey is YFSCWOOHQFUYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37ClN4O3/c1-17(2)14-29(23(32)25(6,7)16-26)15-22(31)27-21-13-20(24(3,4)5)28-30(21)18-9-11-19(33-8)12-10-18/h9-13,17H,14-16H2,1-8H3,(H,27,31).

What are the key properties of N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-(2-methylpropyl)propanamide?

N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-(2-methylpropyl)propanamide has a molecular weight of 477.05 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 42733618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).