N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichloro-N-propylbenzamide

C26H30Cl2N4O3 — CID 3473645

About N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichloro-N-propylbenzamide

N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichloro-N-propylbenzamide (PubChem CID 3473645) has the molecular formula C26H30Cl2N4O3 and a molecular weight of 517.46 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichloro-N-propylbenzamide.

Molecular Properties

• Compound Name: N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichloro-N-propylbenzamide
• PubChem CID: 3473645
• Molecular Formula: C26H30Cl2N4O3
• Molecular Weight: 517.46 g/mol
• Exact Mass: 516.17
• IUPAC Name: N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichloro-N-propylbenzamide
• SMILES: CCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(OC)cc1)C(=O)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C26H30Cl2N4O3/c1-6-13-31(25(34)17-7-12-20(27)21(28)14-17)16-24(33)29-23-15-22(26(2,3)4)30-32(23)18-8-10-19(35-5)11-9-18/h7-12,14-15H,6,13,16H2,1-5H3,(H,29,33)
• InChIKey: BCNYDTBTFLFZRH-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.46
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichloro-N-propylbenzamide (CID 3473645) is N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichloro-N-propylbenzamide.

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

The canonical SMILES for N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichloro-N-propylbenzamide is CCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(OC)cc1)C(=O)c1ccc(Cl)c(Cl)c1.

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

The InChIKey is BCNYDTBTFLFZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N4O3/c1-6-13-31(25(34)17-7-12-20(27)21(28)14-17)16-24(33)29-23-15-22(26(2,3)4)30-32(23)18-8-10-19(35-5)11-9-18/h7-12,14-15H,6,13,16H2,1-5H3,(H,29,33).

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

N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichloro-N-propylbenzamide has a molecular weight of 517.46 g/mol, XLogP of 5.98, 8 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]-3,4-dichloro-N-propylbenzamide is sourced from PubChem (CID 3473645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).