3-chloro-4-[3-[(1-ethylpyrazol-3-yl)carbamoyl]-5-[(2S)-1-hydroxybutan-2-yl]oxyphenoxy]-N,N-dimethylbenzamide

C25H29ClN4O5 — CID 11504275

About 3-chloro-4-[3-[(1-ethylpyrazol-3-yl)carbamoyl]-5-[(2S)-1-hydroxybutan-2-yl]oxyphenoxy]-N,N-dimethylbenzamide

3-chloro-4-[3-[(1-ethylpyrazol-3-yl)carbamoyl]-5-[(2S)-1-hydroxybutan-2-yl]oxyphenoxy]-N,N-dimethylbenzamide (PubChem CID 11504275) has the molecular formula C25H29ClN4O5 and a molecular weight of 500.98 g/mol. Its IUPAC name is 3-chloro-4-[3-[(1-ethylpyrazol-3-yl)carbamoyl]-5-[(2S)-1-hydroxybutan-2-yl]oxyphenoxy]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-chloro-4-[3-[(1-ethylpyrazol-3-yl)carbamoyl]-5-[(2S)-1-hydroxybutan-2-yl]oxyphenoxy]-N,N-dimethylbenzamide
• PubChem CID: 11504275
• Molecular Formula: C25H29ClN4O5
• Molecular Weight: 500.98 g/mol
• Exact Mass: 500.18
• IUPAC Name: 3-chloro-4-[3-[(1-ethylpyrazol-3-yl)carbamoyl]-5-[(2S)-1-hydroxybutan-2-yl]oxyphenoxy]-N,N-dimethylbenzamide
• SMILES: CC[C@@H](CO)Oc1cc(Oc2ccc(C(=O)N(C)C)cc2Cl)cc(C(=O)Nc2ccn(CC)n2)c1
• InChI: InChI=1S/C25H29ClN4O5/c1-5-18(15-31)34-19-11-17(24(32)27-23-9-10-30(6-2)28-23)12-20(14-19)35-22-8-7-16(13-21(22)26)25(33)29(3)4/h7-14,18,31H,5-6,15H2,1-4H3,(H,27,28,32)/t18-/m0/s1
• InChIKey: UCJPSDLJTIWYIK-SFHVURJKSA-N
• XLogP: 4.45
• TPSA: 105.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.98
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-[(1-ethylpyrazol-3-yl)carbamoyl]-5-[(2S)-1-hydroxybutan-2-yl]oxyphenoxy]-N,N-dimethylbenzamide?

The IUPAC name of 3-chloro-4-[3-[(1-ethylpyrazol-3-yl)carbamoyl]-5-[(2S)-1-hydroxybutan-2-yl]oxyphenoxy]-N,N-dimethylbenzamide (CID 11504275) is 3-chloro-4-[3-[(1-ethylpyrazol-3-yl)carbamoyl]-5-[(2S)-1-hydroxybutan-2-yl]oxyphenoxy]-N,N-dimethylbenzamide.

What is the SMILES notation for 3-chloro-4-[3-[(1-ethylpyrazol-3-yl)carbamoyl]-5-[(2S)-1-hydroxybutan-2-yl]oxyphenoxy]-N,N-dimethylbenzamide?

The canonical SMILES for 3-chloro-4-[3-[(1-ethylpyrazol-3-yl)carbamoyl]-5-[(2S)-1-hydroxybutan-2-yl]oxyphenoxy]-N,N-dimethylbenzamide is CC[C@@H](CO)Oc1cc(Oc2ccc(C(=O)N(C)C)cc2Cl)cc(C(=O)Nc2ccn(CC)n2)c1.

What is the InChIKey of 3-chloro-4-[3-[(1-ethylpyrazol-3-yl)carbamoyl]-5-[(2S)-1-hydroxybutan-2-yl]oxyphenoxy]-N,N-dimethylbenzamide?

The InChIKey is UCJPSDLJTIWYIK-SFHVURJKSA-N. The full InChI is InChI=1S/C25H29ClN4O5/c1-5-18(15-31)34-19-11-17(24(32)27-23-9-10-30(6-2)28-23)12-20(14-19)35-22-8-7-16(13-21(22)26)25(33)29(3)4/h7-14,18,31H,5-6,15H2,1-4H3,(H,27,28,32)/t18-/m0/s1.

What are the key properties of 3-chloro-4-[3-[(1-ethylpyrazol-3-yl)carbamoyl]-5-[(2S)-1-hydroxybutan-2-yl]oxyphenoxy]-N,N-dimethylbenzamide?

3-chloro-4-[3-[(1-ethylpyrazol-3-yl)carbamoyl]-5-[(2S)-1-hydroxybutan-2-yl]oxyphenoxy]-N,N-dimethylbenzamide has a molecular weight of 500.98 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[3-[(1-ethylpyrazol-3-yl)carbamoyl]-5-[(2S)-1-hydroxybutan-2-yl]oxyphenoxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 11504275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).