N-(5-chloro-2-hydroxyphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide

C17H17ClF3N3O2 — CID 19527312

About N-(5-chloro-2-hydroxyphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide

N-(5-chloro-2-hydroxyphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide (PubChem CID 19527312) has the molecular formula C17H17ClF3N3O2 and a molecular weight of 387.79 g/mol. Its IUPAC name is N-(5-chloro-2-hydroxyphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-hydroxyphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
• PubChem CID: 19527312
• Molecular Formula: C17H17ClF3N3O2
• Molecular Weight: 387.79 g/mol
• Exact Mass: 387.10
• IUPAC Name: N-(5-chloro-2-hydroxyphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
• SMILES: O=C(Cn1nc(C(F)(F)F)c2c1CCCCC2)Nc1cc(Cl)ccc1O
• InChI: InChI=1S/C17H17ClF3N3O2/c18-10-6-7-14(25)12(8-10)22-15(26)9-24-13-5-3-1-2-4-11(13)16(23-24)17(19,20)21/h6-8,25H,1-5,9H2,(H,22,26)
• InChIKey: NLPOSLXTZLUVLQ-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 67.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.79
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-hydroxyphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide?

The IUPAC name of N-(5-chloro-2-hydroxyphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide (CID 19527312) is N-(5-chloro-2-hydroxyphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide.

What is the SMILES notation for N-(5-chloro-2-hydroxyphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide?

The canonical SMILES for N-(5-chloro-2-hydroxyphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide is O=C(Cn1nc(C(F)(F)F)c2c1CCCCC2)Nc1cc(Cl)ccc1O.

What is the InChIKey of N-(5-chloro-2-hydroxyphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide?

The InChIKey is NLPOSLXTZLUVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O2/c18-10-6-7-14(25)12(8-10)22-15(26)9-24-13-5-3-1-2-4-11(13)16(23-24)17(19,20)21/h6-8,25H,1-5,9H2,(H,22,26).

What are the key properties of N-(5-chloro-2-hydroxyphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide?

N-(5-chloro-2-hydroxyphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide has a molecular weight of 387.79 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-hydroxyphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide is sourced from PubChem (CID 19527312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).