2,2-dimethyl-N,N'-bis[5-(4-methylphenyl)-1H-pyrazol-3-yl]propane-1,3-diamine

C25H30N6 — CID 24954229

IUPAC2,2-dimethyl-N,N'-bis[5-(4-methylphenyl)-1H-pyrazol-3-yl]propane-1,3-diamine
SMILESCc1ccc(-c2cc(NCC(C)(C)CNc3cc(-c4ccc(C)cc4)[nH]n3)n[nH]2)cc1
InChIInChI=1S/C25H30N6/c1-17-5-9-19(10-6-17)21-13-23(30-28-21)26-15-25(3,4)16-27-24-14-22(29-31-24)20-11-7-18(2)8-12-20/h5-14H,15-16H2,1-4H3,(H2,26,28,30)(H2,27,29,31)
InChIKeyNECGSRATNWENQF-UHFFFAOYSA-N
MW414.56 g/mol
LogP5.63
Rot. Bonds8

About 2,2-dimethyl-N,N'-bis[5-(4-methylphenyl)-1H-pyrazol-3-yl]propane-1,3-diamine

2,2-dimethyl-N,N'-bis[5-(4-methylphenyl)-1H-pyrazol-3-yl]propane-1,3-diamine (PubChem CID 24954229) has the molecular formula C25H30N6 and a molecular weight of 414.56 g/mol. Its IUPAC name is 2,2-dimethyl-N,N'-bis[5-(4-methylphenyl)-1H-pyrazol-3-yl]propane-1,3-diamine.

Molecular Properties

Compound Name2,2-dimethyl-N,N'-bis[5-(4-methylphenyl)-1H-pyrazol-3-yl]propane-1,3-diamine
PubChem CID24954229
Molecular FormulaC25H30N6
Molecular Weight414.56 g/mol
Exact Mass414.25
IUPAC Name2,2-dimethyl-N,N'-bis[5-(4-methylphenyl)-1H-pyrazol-3-yl]propane-1,3-diamine
SMILESCc1ccc(-c2cc(NCC(C)(C)CNc3cc(-c4ccc(C)cc4)[nH]n3)n[nH]2)cc1
InChIInChI=1S/C25H30N6/c1-17-5-9-19(10-6-17)21-13-23(30-28-21)26-15-25(3,4)16-27-24-14-22(29-31-24)20-11-7-18(2)8-12-20/h5-14H,15-16H2,1-4H3,(H2,26,28,30)(H2,27,29,31)
InChIKeyNECGSRATNWENQF-UHFFFAOYSA-N
XLogP5.63
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.56
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N,N'-bis[5-(4-methylphenyl)-1H-pyrazol-3-yl]propane-1,3-diamine?
The IUPAC name of 2,2-dimethyl-N,N'-bis[5-(4-methylphenyl)-1H-pyrazol-3-yl]propane-1,3-diamine (CID 24954229) is 2,2-dimethyl-N,N'-bis[5-(4-methylphenyl)-1H-pyrazol-3-yl]propane-1,3-diamine.
What is the SMILES notation for 2,2-dimethyl-N,N'-bis[5-(4-methylphenyl)-1H-pyrazol-3-yl]propane-1,3-diamine?
The canonical SMILES for 2,2-dimethyl-N,N'-bis[5-(4-methylphenyl)-1H-pyrazol-3-yl]propane-1,3-diamine is Cc1ccc(-c2cc(NCC(C)(C)CNc3cc(-c4ccc(C)cc4)[nH]n3)n[nH]2)cc1.
What is the InChIKey of 2,2-dimethyl-N,N'-bis[5-(4-methylphenyl)-1H-pyrazol-3-yl]propane-1,3-diamine?
The InChIKey is NECGSRATNWENQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6/c1-17-5-9-19(10-6-17)21-13-23(30-28-21)26-15-25(3,4)16-27-24-14-22(29-31-24)20-11-7-18(2)8-12-20/h5-14H,15-16H2,1-4H3,(H2,26,28,30)(H2,27,29,31).
What are the key properties of 2,2-dimethyl-N,N'-bis[5-(4-methylphenyl)-1H-pyrazol-3-yl]propane-1,3-diamine?
2,2-dimethyl-N,N'-bis[5-(4-methylphenyl)-1H-pyrazol-3-yl]propane-1,3-diamine has a molecular weight of 414.56 g/mol, XLogP of 5.63, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N,N'-bis[5-(4-methylphenyl)-1H-pyrazol-3-yl]propane-1,3-diamine is sourced from PubChem (CID 24954229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).