2,2-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3-[(5-methyl-1H-pyrazol-3-yl)amino]but-3-enamide;ethane

C16H26N6O — CID 142827546

IUPAC2,2-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3-[(5-methyl-1H-pyrazol-3-yl)amino]but-3-enamide;ethane
SMILESC=C(Nc1cc(C)[nH]n1)C(C)(C)C(=O)Nc1cc(C)[nH]n1.CC
InChIInChI=1S/C14H20N6O.C2H6/c1-8-6-11(19-17-8)15-10(3)14(4,5)13(21)16-12-7-9(2)18-20-12;1-2/h6-7H,3H2,1-2,4-5H3,(H2,15,17,19)(H2,16,18,20,21);1-2H3
InChIKeyJBPUEHREQHHVHZ-UHFFFAOYSA-N
MW318.43 g/mol
LogP3.37
Rot. Bonds5

About 2,2-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3-[(5-methyl-1H-pyrazol-3-yl)amino]but-3-enamide;ethane

2,2-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3-[(5-methyl-1H-pyrazol-3-yl)amino]but-3-enamide;ethane (PubChem CID 142827546) has the molecular formula C16H26N6O and a molecular weight of 318.43 g/mol. Its IUPAC name is 2,2-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3-[(5-methyl-1H-pyrazol-3-yl)amino]but-3-enamide;ethane.

Molecular Properties

Compound Name2,2-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3-[(5-methyl-1H-pyrazol-3-yl)amino]but-3-enamide;ethane
PubChem CID142827546
Molecular FormulaC16H26N6O
Molecular Weight318.43 g/mol
Exact Mass318.22
IUPAC Name2,2-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3-[(5-methyl-1H-pyrazol-3-yl)amino]but-3-enamide;ethane
SMILESC=C(Nc1cc(C)[nH]n1)C(C)(C)C(=O)Nc1cc(C)[nH]n1.CC
InChIInChI=1S/C14H20N6O.C2H6/c1-8-6-11(19-17-8)15-10(3)14(4,5)13(21)16-12-7-9(2)18-20-12;1-2/h6-7H,3H2,1-2,4-5H3,(H2,15,17,19)(H2,16,18,20,21);1-2H3
InChIKeyJBPUEHREQHHVHZ-UHFFFAOYSA-N
XLogP3.37
TPSA98.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.43
LogP ≤ 53.37
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-(5-methyl-1H-pyrazol-3-yl)-3-[(5-methyl-1H-pyrazol-3-yl)amino]but-3-enamide;ethane?
The IUPAC name of 2,2-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3-[(5-methyl-1H-pyrazol-3-yl)amino]but-3-enamide;ethane (CID 142827546) is 2,2-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3-[(5-methyl-1H-pyrazol-3-yl)amino]but-3-enamide;ethane.
What is the SMILES notation for 2,2-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3-[(5-methyl-1H-pyrazol-3-yl)amino]but-3-enamide;ethane?
The canonical SMILES for 2,2-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3-[(5-methyl-1H-pyrazol-3-yl)amino]but-3-enamide;ethane is C=C(Nc1cc(C)[nH]n1)C(C)(C)C(=O)Nc1cc(C)[nH]n1.CC.
What is the InChIKey of 2,2-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3-[(5-methyl-1H-pyrazol-3-yl)amino]but-3-enamide;ethane?
The InChIKey is JBPUEHREQHHVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O.C2H6/c1-8-6-11(19-17-8)15-10(3)14(4,5)13(21)16-12-7-9(2)18-20-12;1-2/h6-7H,3H2,1-2,4-5H3,(H2,15,17,19)(H2,16,18,20,21);1-2H3.
What are the key properties of 2,2-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3-[(5-methyl-1H-pyrazol-3-yl)amino]but-3-enamide;ethane?
2,2-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3-[(5-methyl-1H-pyrazol-3-yl)amino]but-3-enamide;ethane has a molecular weight of 318.43 g/mol, XLogP of 3.37, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3-[(5-methyl-1H-pyrazol-3-yl)amino]but-3-enamide;ethane is sourced from PubChem (CID 142827546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).