tert-butyl acetate;N-[2-(dimethylamino)-1-[(3Z,5Z)-octa-3,5,7-trien-2-yl]imidazol-4-yl]-1,5-dimethylpyrazole-4-carboxamide

C25H38N6O3 — CID 143493711

IUPACtert-butyl acetate;N-[2-(dimethylamino)-1-[(3Z,5Z)-octa-3,5,7-trien-2-yl]imidazol-4-yl]-1,5-dimethylpyrazole-4-carboxamide
SMILESC=C/C=C\C=C/C(C)n1cc(NC(=O)c2cnn(C)c2C)nc1N(C)C.CC(=O)OC(C)(C)C
InChIInChI=1S/C19H26N6O.C6H12O2/c1-7-8-9-10-11-14(2)25-13-17(22-19(25)23(4)5)21-18(26)16-12-20-24(6)15(16)3;1-5(7)8-6(2,3)4/h7-14H,1H2,2-6H3,(H,21,26);1-4H3/b9-8-,11-10-;
InChIKeyZGWMQWZEMOPQCE-ILEZSDCVSA-N
MW470.62 g/mol
LogP4.45
Rot. Bonds7

About tert-butyl acetate;N-[2-(dimethylamino)-1-[(3Z,5Z)-octa-3,5,7-trien-2-yl]imidazol-4-yl]-1,5-dimethylpyrazole-4-carboxamide

tert-butyl acetate;N-[2-(dimethylamino)-1-[(3Z,5Z)-octa-3,5,7-trien-2-yl]imidazol-4-yl]-1,5-dimethylpyrazole-4-carboxamide (PubChem CID 143493711) has the molecular formula C25H38N6O3 and a molecular weight of 470.62 g/mol. Its IUPAC name is tert-butyl acetate;N-[2-(dimethylamino)-1-[(3Z,5Z)-octa-3,5,7-trien-2-yl]imidazol-4-yl]-1,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound Nametert-butyl acetate;N-[2-(dimethylamino)-1-[(3Z,5Z)-octa-3,5,7-trien-2-yl]imidazol-4-yl]-1,5-dimethylpyrazole-4-carboxamide
PubChem CID143493711
Molecular FormulaC25H38N6O3
Molecular Weight470.62 g/mol
Exact Mass470.30
IUPAC Nametert-butyl acetate;N-[2-(dimethylamino)-1-[(3Z,5Z)-octa-3,5,7-trien-2-yl]imidazol-4-yl]-1,5-dimethylpyrazole-4-carboxamide
SMILESC=C/C=C\C=C/C(C)n1cc(NC(=O)c2cnn(C)c2C)nc1N(C)C.CC(=O)OC(C)(C)C
InChIInChI=1S/C19H26N6O.C6H12O2/c1-7-8-9-10-11-14(2)25-13-17(22-19(25)23(4)5)21-18(26)16-12-20-24(6)15(16)3;1-5(7)8-6(2,3)4/h7-14H,1H2,2-6H3,(H,21,26);1-4H3/b9-8-,11-10-;
InChIKeyZGWMQWZEMOPQCE-ILEZSDCVSA-N
XLogP4.45
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl acetate;N-[2-(dimethylamino)-1-[(3Z,5Z)-octa-3,5,7-trien-2-yl]imidazol-4-yl]-1,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of tert-butyl acetate;N-[2-(dimethylamino)-1-[(3Z,5Z)-octa-3,5,7-trien-2-yl]imidazol-4-yl]-1,5-dimethylpyrazole-4-carboxamide (CID 143493711) is tert-butyl acetate;N-[2-(dimethylamino)-1-[(3Z,5Z)-octa-3,5,7-trien-2-yl]imidazol-4-yl]-1,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for tert-butyl acetate;N-[2-(dimethylamino)-1-[(3Z,5Z)-octa-3,5,7-trien-2-yl]imidazol-4-yl]-1,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for tert-butyl acetate;N-[2-(dimethylamino)-1-[(3Z,5Z)-octa-3,5,7-trien-2-yl]imidazol-4-yl]-1,5-dimethylpyrazole-4-carboxamide is C=C/C=C\C=C/C(C)n1cc(NC(=O)c2cnn(C)c2C)nc1N(C)C.CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl acetate;N-[2-(dimethylamino)-1-[(3Z,5Z)-octa-3,5,7-trien-2-yl]imidazol-4-yl]-1,5-dimethylpyrazole-4-carboxamide?
The InChIKey is ZGWMQWZEMOPQCE-ILEZSDCVSA-N. The full InChI is InChI=1S/C19H26N6O.C6H12O2/c1-7-8-9-10-11-14(2)25-13-17(22-19(25)23(4)5)21-18(26)16-12-20-24(6)15(16)3;1-5(7)8-6(2,3)4/h7-14H,1H2,2-6H3,(H,21,26);1-4H3/b9-8-,11-10-;.
What are the key properties of tert-butyl acetate;N-[2-(dimethylamino)-1-[(3Z,5Z)-octa-3,5,7-trien-2-yl]imidazol-4-yl]-1,5-dimethylpyrazole-4-carboxamide?
tert-butyl acetate;N-[2-(dimethylamino)-1-[(3Z,5Z)-octa-3,5,7-trien-2-yl]imidazol-4-yl]-1,5-dimethylpyrazole-4-carboxamide has a molecular weight of 470.62 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl acetate;N-[2-(dimethylamino)-1-[(3Z,5Z)-octa-3,5,7-trien-2-yl]imidazol-4-yl]-1,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 143493711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).