[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 4-(dimethylamino)butanoate

C23H28N4O2 — CID 19927895

IUPAC[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 4-(dimethylamino)butanoate
SMILESCc1cc(Nc2ccn(-c3ccccc3)n2)cc(C)c1OC(=O)CCCN(C)C
InChIInChI=1S/C23H28N4O2/c1-17-15-19(16-18(2)23(17)29-22(28)11-8-13-26(3)4)24-21-12-14-27(25-21)20-9-6-5-7-10-20/h5-7,9-10,12,14-16H,8,11,13H2,1-4H3,(H,24,25)
InChIKeyWFMOCCKYLCGERI-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.48
Rot. Bonds8

About [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 4-(dimethylamino)butanoate

[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 4-(dimethylamino)butanoate (PubChem CID 19927895) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 4-(dimethylamino)butanoate.

Molecular Properties

Compound Name[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 4-(dimethylamino)butanoate
PubChem CID19927895
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 4-(dimethylamino)butanoate
SMILESCc1cc(Nc2ccn(-c3ccccc3)n2)cc(C)c1OC(=O)CCCN(C)C
InChIInChI=1S/C23H28N4O2/c1-17-15-19(16-18(2)23(17)29-22(28)11-8-13-26(3)4)24-21-12-14-27(25-21)20-9-6-5-7-10-20/h5-7,9-10,12,14-16H,8,11,13H2,1-4H3,(H,24,25)
InChIKeyWFMOCCKYLCGERI-UHFFFAOYSA-N
XLogP4.48
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 4-(dimethylamino)butanoate?
The IUPAC name of [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 4-(dimethylamino)butanoate (CID 19927895) is [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 4-(dimethylamino)butanoate.
What is the SMILES notation for [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 4-(dimethylamino)butanoate?
The canonical SMILES for [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 4-(dimethylamino)butanoate is Cc1cc(Nc2ccn(-c3ccccc3)n2)cc(C)c1OC(=O)CCCN(C)C.
What is the InChIKey of [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 4-(dimethylamino)butanoate?
The InChIKey is WFMOCCKYLCGERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-17-15-19(16-18(2)23(17)29-22(28)11-8-13-26(3)4)24-21-12-14-27(25-21)20-9-6-5-7-10-20/h5-7,9-10,12,14-16H,8,11,13H2,1-4H3,(H,24,25).
What are the key properties of [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 4-(dimethylamino)butanoate?
[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 4-(dimethylamino)butanoate has a molecular weight of 392.50 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 4-(dimethylamino)butanoate is sourced from PubChem (CID 19927895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).