4-[[[(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]-N,N-dimethylaniline

C26H32N4O — CID 26743389

IUPAC4-[[[(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]-N,N-dimethylaniline
SMILESCOc1ccc(-n2nc(C)c([C@@H]3C=C[C@@H](NCc4ccc(N(C)C)cc4)C3)c2C)cc1
InChIInChI=1S/C26H32N4O/c1-18-26(19(2)30(28-18)24-12-14-25(31-5)15-13-24)21-8-9-22(16-21)27-17-20-6-10-23(11-7-20)29(3)4/h6-15,21-22,27H,16-17H2,1-5H3/t21-,22-/m1/s1
InChIKeyPSQJCJHBEDOKFE-FGZHOGPDSA-N
MW416.57 g/mol
LogP4.77
Rot. Bonds7

About 4-[[[(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]-N,N-dimethylaniline

4-[[[(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]-N,N-dimethylaniline (PubChem CID 26743389) has the molecular formula C26H32N4O and a molecular weight of 416.57 g/mol. Its IUPAC name is 4-[[[(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[[(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]-N,N-dimethylaniline
PubChem CID26743389
Molecular FormulaC26H32N4O
Molecular Weight416.57 g/mol
Exact Mass416.26
IUPAC Name4-[[[(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]-N,N-dimethylaniline
SMILESCOc1ccc(-n2nc(C)c([C@@H]3C=C[C@@H](NCc4ccc(N(C)C)cc4)C3)c2C)cc1
InChIInChI=1S/C26H32N4O/c1-18-26(19(2)30(28-18)24-12-14-25(31-5)15-13-24)21-8-9-22(16-21)27-17-20-6-10-23(11-7-20)29(3)4/h6-15,21-22,27H,16-17H2,1-5H3/t21-,22-/m1/s1
InChIKeyPSQJCJHBEDOKFE-FGZHOGPDSA-N
XLogP4.77
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[[(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]-N,N-dimethylaniline (CID 26743389) is 4-[[[(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[[(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[[(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]-N,N-dimethylaniline is COc1ccc(-n2nc(C)c([C@@H]3C=C[C@@H](NCc4ccc(N(C)C)cc4)C3)c2C)cc1.
What is the InChIKey of 4-[[[(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]-N,N-dimethylaniline?
The InChIKey is PSQJCJHBEDOKFE-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H32N4O/c1-18-26(19(2)30(28-18)24-12-14-25(31-5)15-13-24)21-8-9-22(16-21)27-17-20-6-10-23(11-7-20)29(3)4/h6-15,21-22,27H,16-17H2,1-5H3/t21-,22-/m1/s1.
What are the key properties of 4-[[[(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]-N,N-dimethylaniline?
4-[[[(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]-N,N-dimethylaniline has a molecular weight of 416.57 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 26743389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).