N'-[4-(3,5-ditert-butylpyrazol-1-yl)benzoyl]-5-methyl-2-phenyltriazole-4-carbohydrazide

C28H33N7O2 — CID 6733170

IUPACN'-[4-(3,5-ditert-butylpyrazol-1-yl)benzoyl]-5-methyl-2-phenyltriazole-4-carbohydrazide
SMILESCc1nn(-c2ccccc2)nc1C(=O)NNC(=O)c1ccc(-n2nc(C(C)(C)C)cc2C(C)(C)C)cc1
InChIInChI=1S/C28H33N7O2/c1-18-24(33-35(31-18)21-11-9-8-10-12-21)26(37)30-29-25(36)19-13-15-20(16-14-19)34-23(28(5,6)7)17-22(32-34)27(2,3)4/h8-17H,1-7H3,(H,29,36)(H,30,37)
InChIKeyLWIBXFKGLUZOSQ-UHFFFAOYSA-N
MW499.62 g/mol
LogP4.43
Rot. Bonds4

About N'-[4-(3,5-ditert-butylpyrazol-1-yl)benzoyl]-5-methyl-2-phenyltriazole-4-carbohydrazide

N'-[4-(3,5-ditert-butylpyrazol-1-yl)benzoyl]-5-methyl-2-phenyltriazole-4-carbohydrazide (PubChem CID 6733170) has the molecular formula C28H33N7O2 and a molecular weight of 499.62 g/mol. Its IUPAC name is N'-[4-(3,5-ditert-butylpyrazol-1-yl)benzoyl]-5-methyl-2-phenyltriazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-[4-(3,5-ditert-butylpyrazol-1-yl)benzoyl]-5-methyl-2-phenyltriazole-4-carbohydrazide
PubChem CID6733170
Molecular FormulaC28H33N7O2
Molecular Weight499.62 g/mol
Exact Mass499.27
IUPAC NameN'-[4-(3,5-ditert-butylpyrazol-1-yl)benzoyl]-5-methyl-2-phenyltriazole-4-carbohydrazide
SMILESCc1nn(-c2ccccc2)nc1C(=O)NNC(=O)c1ccc(-n2nc(C(C)(C)C)cc2C(C)(C)C)cc1
InChIInChI=1S/C28H33N7O2/c1-18-24(33-35(31-18)21-11-9-8-10-12-21)26(37)30-29-25(36)19-13-15-20(16-14-19)34-23(28(5,6)7)17-22(32-34)27(2,3)4/h8-17H,1-7H3,(H,29,36)(H,30,37)
InChIKeyLWIBXFKGLUZOSQ-UHFFFAOYSA-N
XLogP4.43
TPSA106.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'-[4-(3,5-ditert-butylpyrazol-1-yl)benzoyl]-5-methyl-2-phenyltriazole-4-carbohydrazide?
The IUPAC name of N'-[4-(3,5-ditert-butylpyrazol-1-yl)benzoyl]-5-methyl-2-phenyltriazole-4-carbohydrazide (CID 6733170) is N'-[4-(3,5-ditert-butylpyrazol-1-yl)benzoyl]-5-methyl-2-phenyltriazole-4-carbohydrazide.
What is the SMILES notation for N'-[4-(3,5-ditert-butylpyrazol-1-yl)benzoyl]-5-methyl-2-phenyltriazole-4-carbohydrazide?
The canonical SMILES for N'-[4-(3,5-ditert-butylpyrazol-1-yl)benzoyl]-5-methyl-2-phenyltriazole-4-carbohydrazide is Cc1nn(-c2ccccc2)nc1C(=O)NNC(=O)c1ccc(-n2nc(C(C)(C)C)cc2C(C)(C)C)cc1.
What is the InChIKey of N'-[4-(3,5-ditert-butylpyrazol-1-yl)benzoyl]-5-methyl-2-phenyltriazole-4-carbohydrazide?
The InChIKey is LWIBXFKGLUZOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2/c1-18-24(33-35(31-18)21-11-9-8-10-12-21)26(37)30-29-25(36)19-13-15-20(16-14-19)34-23(28(5,6)7)17-22(32-34)27(2,3)4/h8-17H,1-7H3,(H,29,36)(H,30,37).
What are the key properties of N'-[4-(3,5-ditert-butylpyrazol-1-yl)benzoyl]-5-methyl-2-phenyltriazole-4-carbohydrazide?
N'-[4-(3,5-ditert-butylpyrazol-1-yl)benzoyl]-5-methyl-2-phenyltriazole-4-carbohydrazide has a molecular weight of 499.62 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(3,5-ditert-butylpyrazol-1-yl)benzoyl]-5-methyl-2-phenyltriazole-4-carbohydrazide is sourced from PubChem (CID 6733170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).