3-methyl-3-phenyl-N,N'-bis[1-(1H-pyrazol-4-yl)ethyl]pentanediamide

C22H28N6O2 — CID 166185847

IUPAC3-methyl-3-phenyl-N,N'-bis[1-(1H-pyrazol-4-yl)ethyl]pentanediamide
SMILESCC(NC(=O)CC(C)(CC(=O)NC(C)c1cn[nH]c1)c1ccccc1)c1cn[nH]c1
InChIInChI=1S/C22H28N6O2/c1-15(17-11-23-24-12-17)27-20(29)9-22(3,19-7-5-4-6-8-19)10-21(30)28-16(2)18-13-25-26-14-18/h4-8,11-16H,9-10H2,1-3H3,(H,23,24)(H,25,26)(H,27,29)(H,28,30)
InChIKeyJPANIQGDNPEMTF-UHFFFAOYSA-N
MW408.51 g/mol
LogP2.93
Rot. Bonds9

About 3-methyl-3-phenyl-N,N'-bis[1-(1H-pyrazol-4-yl)ethyl]pentanediamide

3-methyl-3-phenyl-N,N'-bis[1-(1H-pyrazol-4-yl)ethyl]pentanediamide (PubChem CID 166185847) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 3-methyl-3-phenyl-N,N'-bis[1-(1H-pyrazol-4-yl)ethyl]pentanediamide.

Molecular Properties

Compound Name3-methyl-3-phenyl-N,N'-bis[1-(1H-pyrazol-4-yl)ethyl]pentanediamide
PubChem CID166185847
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name3-methyl-3-phenyl-N,N'-bis[1-(1H-pyrazol-4-yl)ethyl]pentanediamide
SMILESCC(NC(=O)CC(C)(CC(=O)NC(C)c1cn[nH]c1)c1ccccc1)c1cn[nH]c1
InChIInChI=1S/C22H28N6O2/c1-15(17-11-23-24-12-17)27-20(29)9-22(3,19-7-5-4-6-8-19)10-21(30)28-16(2)18-13-25-26-14-18/h4-8,11-16H,9-10H2,1-3H3,(H,23,24)(H,25,26)(H,27,29)(H,28,30)
InChIKeyJPANIQGDNPEMTF-UHFFFAOYSA-N
XLogP2.93
TPSA115.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-phenyl-N,N'-bis[1-(1H-pyrazol-4-yl)ethyl]pentanediamide?
The IUPAC name of 3-methyl-3-phenyl-N,N'-bis[1-(1H-pyrazol-4-yl)ethyl]pentanediamide (CID 166185847) is 3-methyl-3-phenyl-N,N'-bis[1-(1H-pyrazol-4-yl)ethyl]pentanediamide.
What is the SMILES notation for 3-methyl-3-phenyl-N,N'-bis[1-(1H-pyrazol-4-yl)ethyl]pentanediamide?
The canonical SMILES for 3-methyl-3-phenyl-N,N'-bis[1-(1H-pyrazol-4-yl)ethyl]pentanediamide is CC(NC(=O)CC(C)(CC(=O)NC(C)c1cn[nH]c1)c1ccccc1)c1cn[nH]c1.
What is the InChIKey of 3-methyl-3-phenyl-N,N'-bis[1-(1H-pyrazol-4-yl)ethyl]pentanediamide?
The InChIKey is JPANIQGDNPEMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-15(17-11-23-24-12-17)27-20(29)9-22(3,19-7-5-4-6-8-19)10-21(30)28-16(2)18-13-25-26-14-18/h4-8,11-16H,9-10H2,1-3H3,(H,23,24)(H,25,26)(H,27,29)(H,28,30).
What are the key properties of 3-methyl-3-phenyl-N,N'-bis[1-(1H-pyrazol-4-yl)ethyl]pentanediamide?
3-methyl-3-phenyl-N,N'-bis[1-(1H-pyrazol-4-yl)ethyl]pentanediamide has a molecular weight of 408.51 g/mol, XLogP of 2.93, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-phenyl-N,N'-bis[1-(1H-pyrazol-4-yl)ethyl]pentanediamide is sourced from PubChem (CID 166185847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).