N-[3-[benzyl(methyl)amino]propyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]propanamide

C30H34N4O — CID 46295810

IUPACN-[3-[benzyl(methyl)amino]propyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]propanamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2CCC(=O)NCCCN(C)Cc2ccccc2)cc1
InChIInChI=1S/C30H34N4O/c1-24-14-16-26(17-15-24)30-27(23-34(32-30)28-12-7-4-8-13-28)18-19-29(35)31-20-9-21-33(2)22-25-10-5-3-6-11-25/h3-8,10-17,23H,9,18-22H2,1-2H3,(H,31,35)
InChIKeyGQGLCICRAYMELE-UHFFFAOYSA-N
MW466.63 g/mol
LogP5.42
Rot. Bonds11

About N-[3-[benzyl(methyl)amino]propyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]propanamide

N-[3-[benzyl(methyl)amino]propyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]propanamide (PubChem CID 46295810) has the molecular formula C30H34N4O and a molecular weight of 466.63 g/mol. Its IUPAC name is N-[3-[benzyl(methyl)amino]propyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]propanamide.

Molecular Properties

Compound NameN-[3-[benzyl(methyl)amino]propyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]propanamide
PubChem CID46295810
Molecular FormulaC30H34N4O
Molecular Weight466.63 g/mol
Exact Mass466.27
IUPAC NameN-[3-[benzyl(methyl)amino]propyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]propanamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2CCC(=O)NCCCN(C)Cc2ccccc2)cc1
InChIInChI=1S/C30H34N4O/c1-24-14-16-26(17-15-24)30-27(23-34(32-30)28-12-7-4-8-13-28)18-19-29(35)31-20-9-21-33(2)22-25-10-5-3-6-11-25/h3-8,10-17,23H,9,18-22H2,1-2H3,(H,31,35)
InChIKeyGQGLCICRAYMELE-UHFFFAOYSA-N
XLogP5.42
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]propanamide?
The IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]propanamide (CID 46295810) is N-[3-[benzyl(methyl)amino]propyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]propanamide.
What is the SMILES notation for N-[3-[benzyl(methyl)amino]propyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]propanamide?
The canonical SMILES for N-[3-[benzyl(methyl)amino]propyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]propanamide is Cc1ccc(-c2nn(-c3ccccc3)cc2CCC(=O)NCCCN(C)Cc2ccccc2)cc1.
What is the InChIKey of N-[3-[benzyl(methyl)amino]propyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]propanamide?
The InChIKey is GQGLCICRAYMELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O/c1-24-14-16-26(17-15-24)30-27(23-34(32-30)28-12-7-4-8-13-28)18-19-29(35)31-20-9-21-33(2)22-25-10-5-3-6-11-25/h3-8,10-17,23H,9,18-22H2,1-2H3,(H,31,35).
What are the key properties of N-[3-[benzyl(methyl)amino]propyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]propanamide?
N-[3-[benzyl(methyl)amino]propyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]propanamide has a molecular weight of 466.63 g/mol, XLogP of 5.42, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(methyl)amino]propyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]propanamide is sourced from PubChem (CID 46295810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).