N-benzyl-N'-[3-methyl-1-(3-methylphenyl)-4-phenylpyrazol-5-yl]pentanediamide

C29H30N4O2 — CID 3682138

IUPACN-benzyl-N'-[3-methyl-1-(3-methylphenyl)-4-phenylpyrazol-5-yl]pentanediamide
SMILESCc1cccc(-n2nc(C)c(-c3ccccc3)c2NC(=O)CCCC(=O)NCc2ccccc2)c1
InChIInChI=1S/C29H30N4O2/c1-21-11-9-16-25(19-21)33-29(28(22(2)32-33)24-14-7-4-8-15-24)31-27(35)18-10-17-26(34)30-20-23-12-5-3-6-13-23/h3-9,11-16,19H,10,17-18,20H2,1-2H3,(H,30,34)(H,31,35)
InChIKeySZKJSLFXJXBCIO-UHFFFAOYSA-N
MW466.59 g/mol
LogP5.58
Rot. Bonds9

About N-benzyl-N'-[3-methyl-1-(3-methylphenyl)-4-phenylpyrazol-5-yl]pentanediamide

N-benzyl-N'-[3-methyl-1-(3-methylphenyl)-4-phenylpyrazol-5-yl]pentanediamide (PubChem CID 3682138) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is N-benzyl-N'-[3-methyl-1-(3-methylphenyl)-4-phenylpyrazol-5-yl]pentanediamide.

Molecular Properties

Compound NameN-benzyl-N'-[3-methyl-1-(3-methylphenyl)-4-phenylpyrazol-5-yl]pentanediamide
PubChem CID3682138
Molecular FormulaC29H30N4O2
Molecular Weight466.59 g/mol
Exact Mass466.24
IUPAC NameN-benzyl-N'-[3-methyl-1-(3-methylphenyl)-4-phenylpyrazol-5-yl]pentanediamide
SMILESCc1cccc(-n2nc(C)c(-c3ccccc3)c2NC(=O)CCCC(=O)NCc2ccccc2)c1
InChIInChI=1S/C29H30N4O2/c1-21-11-9-16-25(19-21)33-29(28(22(2)32-33)24-14-7-4-8-15-24)31-27(35)18-10-17-26(34)30-20-23-12-5-3-6-13-23/h3-9,11-16,19H,10,17-18,20H2,1-2H3,(H,30,34)(H,31,35)
InChIKeySZKJSLFXJXBCIO-UHFFFAOYSA-N
XLogP5.58
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-benzyl-N'-[3-methyl-1-(3-methylphenyl)-4-phenylpyrazol-5-yl]pentanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-[3-methyl-1-(3-methylphenyl)-4-phenylpyrazol-5-yl]pentanediamide?
The IUPAC name of N-benzyl-N'-[3-methyl-1-(3-methylphenyl)-4-phenylpyrazol-5-yl]pentanediamide (CID 3682138) is N-benzyl-N'-[3-methyl-1-(3-methylphenyl)-4-phenylpyrazol-5-yl]pentanediamide.
What is the SMILES notation for N-benzyl-N'-[3-methyl-1-(3-methylphenyl)-4-phenylpyrazol-5-yl]pentanediamide?
The canonical SMILES for N-benzyl-N'-[3-methyl-1-(3-methylphenyl)-4-phenylpyrazol-5-yl]pentanediamide is Cc1cccc(-n2nc(C)c(-c3ccccc3)c2NC(=O)CCCC(=O)NCc2ccccc2)c1.
What is the InChIKey of N-benzyl-N'-[3-methyl-1-(3-methylphenyl)-4-phenylpyrazol-5-yl]pentanediamide?
The InChIKey is SZKJSLFXJXBCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2/c1-21-11-9-16-25(19-21)33-29(28(22(2)32-33)24-14-7-4-8-15-24)31-27(35)18-10-17-26(34)30-20-23-12-5-3-6-13-23/h3-9,11-16,19H,10,17-18,20H2,1-2H3,(H,30,34)(H,31,35).
What are the key properties of N-benzyl-N'-[3-methyl-1-(3-methylphenyl)-4-phenylpyrazol-5-yl]pentanediamide?
N-benzyl-N'-[3-methyl-1-(3-methylphenyl)-4-phenylpyrazol-5-yl]pentanediamide has a molecular weight of 466.59 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-[3-methyl-1-(3-methylphenyl)-4-phenylpyrazol-5-yl]pentanediamide is sourced from PubChem (CID 3682138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).