N'-benzoyl-N-tert-butyl-1-methylpyrrole-2-carbohydrazide;N'-benzoyl-N-tert-butyl-2H-triazole-4-carbohydrazide;N'-tert-butyl-1-methyl-N'-(3-methylbenzoyl)pyrrole-2-carbohydrazide

C49H61N11O6 — CID 159846517

IUPACN'-benzoyl-N-tert-butyl-1-methylpyrrole-2-carbohydrazide;N'-benzoyl-N-tert-butyl-2H-triazole-4-carbohydrazide;N'-tert-butyl-1-methyl-N'-(3-methylbenzoyl)pyrrole-2-carbohydrazide
SMILESCC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1cn[nH]n1.Cc1cccc(C(=O)N(NC(=O)c2cccn2C)C(C)(C)C)c1.Cn1cccc1C(=O)N(NC(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C18H23N3O2.C17H21N3O2.C14H17N5O2/c1-13-8-6-9-14(12-13)17(23)21(18(2,3)4)19-16(22)15-10-7-11-20(15)5;1-17(2,3)20(16(22)14-11-8-12-19(14)4)18-15(21)13-9-6-5-7-10-13;1-14(2,3)19(13(21)11-9-15-18-16-11)17-12(20)10-7-5-4-6-8-10/h6-12H,1-5H3,(H,19,22);5-12H,1-4H3,(H,18,21);4-9H,1-3H3,(H,17,20)(H,15,16,18)
InChIKeyNPJLTQLSEAEIMX-UHFFFAOYSA-N
MW900.10 g/mol
LogP6.92
Rot. Bonds6

About N'-benzoyl-N-tert-butyl-1-methylpyrrole-2-carbohydrazide;N'-benzoyl-N-tert-butyl-2H-triazole-4-carbohydrazide;N'-tert-butyl-1-methyl-N'-(3-methylbenzoyl)pyrrole-2-carbohydrazide

N'-benzoyl-N-tert-butyl-1-methylpyrrole-2-carbohydrazide;N'-benzoyl-N-tert-butyl-2H-triazole-4-carbohydrazide;N'-tert-butyl-1-methyl-N'-(3-methylbenzoyl)pyrrole-2-carbohydrazide (PubChem CID 159846517) has the molecular formula C49H61N11O6 and a molecular weight of 900.10 g/mol. Its IUPAC name is N'-benzoyl-N-tert-butyl-1-methylpyrrole-2-carbohydrazide;N'-benzoyl-N-tert-butyl-2H-triazole-4-carbohydrazide;N'-tert-butyl-1-methyl-N'-(3-methylbenzoyl)pyrrole-2-carbohydrazide.

Molecular Properties

Compound NameN'-benzoyl-N-tert-butyl-1-methylpyrrole-2-carbohydrazide;N'-benzoyl-N-tert-butyl-2H-triazole-4-carbohydrazide;N'-tert-butyl-1-methyl-N'-(3-methylbenzoyl)pyrrole-2-carbohydrazide
PubChem CID159846517
Molecular FormulaC49H61N11O6
Molecular Weight900.10 g/mol
Exact Mass899.48
IUPAC NameN'-benzoyl-N-tert-butyl-1-methylpyrrole-2-carbohydrazide;N'-benzoyl-N-tert-butyl-2H-triazole-4-carbohydrazide;N'-tert-butyl-1-methyl-N'-(3-methylbenzoyl)pyrrole-2-carbohydrazide
SMILESCC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1cn[nH]n1.Cc1cccc(C(=O)N(NC(=O)c2cccn2C)C(C)(C)C)c1.Cn1cccc1C(=O)N(NC(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C18H23N3O2.C17H21N3O2.C14H17N5O2/c1-13-8-6-9-14(12-13)17(23)21(18(2,3)4)19-16(22)15-10-7-11-20(15)5;1-17(2,3)20(16(22)14-11-8-12-19(14)4)18-15(21)13-9-6-5-7-10-13;1-14(2,3)19(13(21)11-9-15-18-16-11)17-12(20)10-7-5-4-6-8-10/h6-12H,1-5H3,(H,19,22);5-12H,1-4H3,(H,18,21);4-9H,1-3H3,(H,17,20)(H,15,16,18)
InChIKeyNPJLTQLSEAEIMX-UHFFFAOYSA-N
XLogP6.92
TPSA199.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.10
LogP ≤ 56.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-benzoyl-N-tert-butyl-1-methylpyrrole-2-carbohydrazide;N'-benzoyl-N-tert-butyl-2H-triazole-4-carbohydrazide;N'-tert-butyl-1-methyl-N'-(3-methylbenzoyl)pyrrole-2-carbohydrazide?
The IUPAC name of N'-benzoyl-N-tert-butyl-1-methylpyrrole-2-carbohydrazide;N'-benzoyl-N-tert-butyl-2H-triazole-4-carbohydrazide;N'-tert-butyl-1-methyl-N'-(3-methylbenzoyl)pyrrole-2-carbohydrazide (CID 159846517) is N'-benzoyl-N-tert-butyl-1-methylpyrrole-2-carbohydrazide;N'-benzoyl-N-tert-butyl-2H-triazole-4-carbohydrazide;N'-tert-butyl-1-methyl-N'-(3-methylbenzoyl)pyrrole-2-carbohydrazide.
What is the SMILES notation for N'-benzoyl-N-tert-butyl-1-methylpyrrole-2-carbohydrazide;N'-benzoyl-N-tert-butyl-2H-triazole-4-carbohydrazide;N'-tert-butyl-1-methyl-N'-(3-methylbenzoyl)pyrrole-2-carbohydrazide?
The canonical SMILES for N'-benzoyl-N-tert-butyl-1-methylpyrrole-2-carbohydrazide;N'-benzoyl-N-tert-butyl-2H-triazole-4-carbohydrazide;N'-tert-butyl-1-methyl-N'-(3-methylbenzoyl)pyrrole-2-carbohydrazide is CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1cn[nH]n1.Cc1cccc(C(=O)N(NC(=O)c2cccn2C)C(C)(C)C)c1.Cn1cccc1C(=O)N(NC(=O)c1ccccc1)C(C)(C)C.
What is the InChIKey of N'-benzoyl-N-tert-butyl-1-methylpyrrole-2-carbohydrazide;N'-benzoyl-N-tert-butyl-2H-triazole-4-carbohydrazide;N'-tert-butyl-1-methyl-N'-(3-methylbenzoyl)pyrrole-2-carbohydrazide?
The InChIKey is NPJLTQLSEAEIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2.C17H21N3O2.C14H17N5O2/c1-13-8-6-9-14(12-13)17(23)21(18(2,3)4)19-16(22)15-10-7-11-20(15)5;1-17(2,3)20(16(22)14-11-8-12-19(14)4)18-15(21)13-9-6-5-7-10-13;1-14(2,3)19(13(21)11-9-15-18-16-11)17-12(20)10-7-5-4-6-8-10/h6-12H,1-5H3,(H,19,22);5-12H,1-4H3,(H,18,21);4-9H,1-3H3,(H,17,20)(H,15,16,18).
What are the key properties of N'-benzoyl-N-tert-butyl-1-methylpyrrole-2-carbohydrazide;N'-benzoyl-N-tert-butyl-2H-triazole-4-carbohydrazide;N'-tert-butyl-1-methyl-N'-(3-methylbenzoyl)pyrrole-2-carbohydrazide?
N'-benzoyl-N-tert-butyl-1-methylpyrrole-2-carbohydrazide;N'-benzoyl-N-tert-butyl-2H-triazole-4-carbohydrazide;N'-tert-butyl-1-methyl-N'-(3-methylbenzoyl)pyrrole-2-carbohydrazide has a molecular weight of 900.10 g/mol, XLogP of 6.92, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzoyl-N-tert-butyl-1-methylpyrrole-2-carbohydrazide;N'-benzoyl-N-tert-butyl-2H-triazole-4-carbohydrazide;N'-tert-butyl-1-methyl-N'-(3-methylbenzoyl)pyrrole-2-carbohydrazide is sourced from PubChem (CID 159846517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).