1-[3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide

C23H30N6O — CID 155749963

IUPAC1-[3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide
SMILESCC([N-]C=CNC1=C[N+](C)=C1)c1cccc(NC(=O)c2cc(C(C)(C)C)nn2C)c1
InChIInChI=1S/C23H30N6O/c1-16(24-10-11-25-19-14-28(5)15-19)17-8-7-9-18(12-17)26-22(30)20-13-21(23(2,3)4)27-29(20)6/h7-16H,1-6H3,(H2-,24,25,26,27,30)
InChIKeyYBJDKZFPSRRASR-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.03
Rot. Bonds7

About 1-[3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide

1-[3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide (PubChem CID 155749963) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide.

Molecular Properties

Compound Name1-[3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide
PubChem CID155749963
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC Name1-[3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide
SMILESCC([N-]C=CNC1=C[N+](C)=C1)c1cccc(NC(=O)c2cc(C(C)(C)C)nn2C)c1
InChIInChI=1S/C23H30N6O/c1-16(24-10-11-25-19-14-28(5)15-19)17-8-7-9-18(12-17)26-22(30)20-13-21(23(2,3)4)27-29(20)6/h7-16H,1-6H3,(H2-,24,25,26,27,30)
InChIKeyYBJDKZFPSRRASR-UHFFFAOYSA-N
XLogP4.03
TPSA76.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide?
The IUPAC name of 1-[3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide (CID 155749963) is 1-[3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide.
What is the SMILES notation for 1-[3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide?
The canonical SMILES for 1-[3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide is CC([N-]C=CNC1=C[N+](C)=C1)c1cccc(NC(=O)c2cc(C(C)(C)C)nn2C)c1.
What is the InChIKey of 1-[3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide?
The InChIKey is YBJDKZFPSRRASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O/c1-16(24-10-11-25-19-14-28(5)15-19)17-8-7-9-18(12-17)26-22(30)20-13-21(23(2,3)4)27-29(20)6/h7-16H,1-6H3,(H2-,24,25,26,27,30).
What are the key properties of 1-[3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide?
1-[3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide has a molecular weight of 406.53 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide is sourced from PubChem (CID 155749963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).