acetylene;1-(4-chlorophenyl)-N-methyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-amine;formaldehyde;(4S)-4-methylpyrrolidin-2-one

C27H30ClF3N4O3 — CID 144543218

About acetylene;1-(4-chlorophenyl)-N-methyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-amine;formaldehyde;(4S)-4-methylpyrrolidin-2-one

acetylene;1-(4-chlorophenyl)-N-methyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-amine;formaldehyde;(4S)-4-methylpyrrolidin-2-one (PubChem CID 144543218) has the molecular formula C27H30ClF3N4O3 and a molecular weight of 551.01 g/mol. Its IUPAC name is acetylene;1-(4-chlorophenyl)-N-methyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-amine;formaldehyde;(4S)-4-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: acetylene;1-(4-chlorophenyl)-N-methyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-amine;formaldehyde;(4S)-4-methylpyrrolidin-2-one
• PubChem CID: 144543218
• Molecular Formula: C27H30ClF3N4O3
• Molecular Weight: 551.01 g/mol
• Exact Mass: 550.20
• IUPAC Name: acetylene;1-(4-chlorophenyl)-N-methyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-amine;formaldehyde;(4S)-4-methylpyrrolidin-2-one
• SMILES: C#C.C=O.CNc1cc(-c2cccc(COCC(F)(F)F)c2)n(-c2ccc(Cl)cc2)n1.C[C@@H]1CNC(=O)C1
• InChI: InChI=1S/C19H17ClF3N3O.C5H9NO.C2H2.CH2O/c1-24-18-10-17(26(25-18)16-7-5-15(20)6-8-16)14-4-2-3-13(9-14)11-27-12-19(21,22)23;1-4-2-5(7)6-3-4;2*1-2/h2-10H,11-12H2,1H3,(H,24,25);4H,2-3H2,1H3,(H,6,7);1-2H;1H2/t;4-;;/m.0../s1
• InChIKey: XSAFMSJTPCAIHM-HWBXBCIZSA-N
• XLogP: 5.52
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.01
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;1-(4-chlorophenyl)-N-methyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-amine;formaldehyde;(4S)-4-methylpyrrolidin-2-one?

The IUPAC name of acetylene;1-(4-chlorophenyl)-N-methyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-amine;formaldehyde;(4S)-4-methylpyrrolidin-2-one (CID 144543218) is acetylene;1-(4-chlorophenyl)-N-methyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-amine;formaldehyde;(4S)-4-methylpyrrolidin-2-one.

What is the SMILES notation for acetylene;1-(4-chlorophenyl)-N-methyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-amine;formaldehyde;(4S)-4-methylpyrrolidin-2-one?

The canonical SMILES for acetylene;1-(4-chlorophenyl)-N-methyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-amine;formaldehyde;(4S)-4-methylpyrrolidin-2-one is C#C.C=O.CNc1cc(-c2cccc(COCC(F)(F)F)c2)n(-c2ccc(Cl)cc2)n1.C[C@@H]1CNC(=O)C1.

What is the InChIKey of acetylene;1-(4-chlorophenyl)-N-methyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-amine;formaldehyde;(4S)-4-methylpyrrolidin-2-one?

The InChIKey is XSAFMSJTPCAIHM-HWBXBCIZSA-N. The full InChI is InChI=1S/C19H17ClF3N3O.C5H9NO.C2H2.CH2O/c1-24-18-10-17(26(25-18)16-7-5-15(20)6-8-16)14-4-2-3-13(9-14)11-27-12-19(21,22)23;1-4-2-5(7)6-3-4;2*1-2/h2-10H,11-12H2,1H3,(H,24,25);4H,2-3H2,1H3,(H,6,7);1-2H;1H2/t;4-;;/m.0../s1.

What are the key properties of acetylene;1-(4-chlorophenyl)-N-methyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-amine;formaldehyde;(4S)-4-methylpyrrolidin-2-one?

acetylene;1-(4-chlorophenyl)-N-methyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-amine;formaldehyde;(4S)-4-methylpyrrolidin-2-one has a molecular weight of 551.01 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;1-(4-chlorophenyl)-N-methyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-amine;formaldehyde;(4S)-4-methylpyrrolidin-2-one is sourced from PubChem (CID 144543218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).