tert-butyl 3-methyl-5-[[(E)-1-(methylamino)prop-1-enyl]amino]pyrazole-1-carboxylate

C13H22N4O2 — CID 166928306

IUPACtert-butyl 3-methyl-5-[[(E)-1-(methylamino)prop-1-enyl]amino]pyrazole-1-carboxylate
SMILESC/C=C(\NC)Nc1cc(C)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N4O2/c1-7-10(14-6)15-11-8-9(2)16-17(11)12(18)19-13(3,4)5/h7-8,14-15H,1-6H3/b10-7+
InChIKeyWGXQGTLDDWHHBQ-JXMROGBWSA-N
MW266.34 g/mol
LogP2.47
Rot. Bonds3

About tert-butyl 3-methyl-5-[[(E)-1-(methylamino)prop-1-enyl]amino]pyrazole-1-carboxylate

tert-butyl 3-methyl-5-[[(E)-1-(methylamino)prop-1-enyl]amino]pyrazole-1-carboxylate (PubChem CID 166928306) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is tert-butyl 3-methyl-5-[[(E)-1-(methylamino)prop-1-enyl]amino]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-5-[[(E)-1-(methylamino)prop-1-enyl]amino]pyrazole-1-carboxylate
PubChem CID166928306
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Nametert-butyl 3-methyl-5-[[(E)-1-(methylamino)prop-1-enyl]amino]pyrazole-1-carboxylate
SMILESC/C=C(\NC)Nc1cc(C)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N4O2/c1-7-10(14-6)15-11-8-9(2)16-17(11)12(18)19-13(3,4)5/h7-8,14-15H,1-6H3/b10-7+
InChIKeyWGXQGTLDDWHHBQ-JXMROGBWSA-N
XLogP2.47
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-5-[[(E)-1-(methylamino)prop-1-enyl]amino]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-5-[[(E)-1-(methylamino)prop-1-enyl]amino]pyrazole-1-carboxylate (CID 166928306) is tert-butyl 3-methyl-5-[[(E)-1-(methylamino)prop-1-enyl]amino]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-5-[[(E)-1-(methylamino)prop-1-enyl]amino]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-5-[[(E)-1-(methylamino)prop-1-enyl]amino]pyrazole-1-carboxylate is C/C=C(\NC)Nc1cc(C)nn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-methyl-5-[[(E)-1-(methylamino)prop-1-enyl]amino]pyrazole-1-carboxylate?
The InChIKey is WGXQGTLDDWHHBQ-JXMROGBWSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-7-10(14-6)15-11-8-9(2)16-17(11)12(18)19-13(3,4)5/h7-8,14-15H,1-6H3/b10-7+.
What are the key properties of tert-butyl 3-methyl-5-[[(E)-1-(methylamino)prop-1-enyl]amino]pyrazole-1-carboxylate?
tert-butyl 3-methyl-5-[[(E)-1-(methylamino)prop-1-enyl]amino]pyrazole-1-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-5-[[(E)-1-(methylamino)prop-1-enyl]amino]pyrazole-1-carboxylate is sourced from PubChem (CID 166928306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).