1-(4-bromophenyl)-N'-[2-(2,3-dimethylphenoxy)propanoyl]-3,5-dimethylpyrazole-4-carbohydrazide

C23H25BrN4O3 — CID 55788652

IUPAC1-(4-bromophenyl)-N'-[2-(2,3-dimethylphenoxy)propanoyl]-3,5-dimethylpyrazole-4-carbohydrazide
SMILESCc1cccc(OC(C)C(=O)NNC(=O)c2c(C)nn(-c3ccc(Br)cc3)c2C)c1C
InChIInChI=1S/C23H25BrN4O3/c1-13-7-6-8-20(14(13)2)31-17(5)22(29)25-26-23(30)21-15(3)27-28(16(21)4)19-11-9-18(24)10-12-19/h6-12,17H,1-5H3,(H,25,29)(H,26,30)
InChIKeyMQBMYLAQTIINMA-UHFFFAOYSA-N
MW485.38 g/mol
LogP4.10
Rot. Bonds5

About 1-(4-bromophenyl)-N'-[2-(2,3-dimethylphenoxy)propanoyl]-3,5-dimethylpyrazole-4-carbohydrazide

1-(4-bromophenyl)-N'-[2-(2,3-dimethylphenoxy)propanoyl]-3,5-dimethylpyrazole-4-carbohydrazide (PubChem CID 55788652) has the molecular formula C23H25BrN4O3 and a molecular weight of 485.38 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N'-[2-(2,3-dimethylphenoxy)propanoyl]-3,5-dimethylpyrazole-4-carbohydrazide.

Molecular Properties

Compound Name1-(4-bromophenyl)-N'-[2-(2,3-dimethylphenoxy)propanoyl]-3,5-dimethylpyrazole-4-carbohydrazide
PubChem CID55788652
Molecular FormulaC23H25BrN4O3
Molecular Weight485.38 g/mol
Exact Mass484.11
IUPAC Name1-(4-bromophenyl)-N'-[2-(2,3-dimethylphenoxy)propanoyl]-3,5-dimethylpyrazole-4-carbohydrazide
SMILESCc1cccc(OC(C)C(=O)NNC(=O)c2c(C)nn(-c3ccc(Br)cc3)c2C)c1C
InChIInChI=1S/C23H25BrN4O3/c1-13-7-6-8-20(14(13)2)31-17(5)22(29)25-26-23(30)21-15(3)27-28(16(21)4)19-11-9-18(24)10-12-19/h6-12,17H,1-5H3,(H,25,29)(H,26,30)
InChIKeyMQBMYLAQTIINMA-UHFFFAOYSA-N
XLogP4.10
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.38
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-(4-bromophenyl)-N'-[2-(2,3-dimethylphenoxy)propanoyl]-3,5-dimethylpyrazole-4-carbohydrazide?
The IUPAC name of 1-(4-bromophenyl)-N'-[2-(2,3-dimethylphenoxy)propanoyl]-3,5-dimethylpyrazole-4-carbohydrazide (CID 55788652) is 1-(4-bromophenyl)-N'-[2-(2,3-dimethylphenoxy)propanoyl]-3,5-dimethylpyrazole-4-carbohydrazide.
What is the SMILES notation for 1-(4-bromophenyl)-N'-[2-(2,3-dimethylphenoxy)propanoyl]-3,5-dimethylpyrazole-4-carbohydrazide?
The canonical SMILES for 1-(4-bromophenyl)-N'-[2-(2,3-dimethylphenoxy)propanoyl]-3,5-dimethylpyrazole-4-carbohydrazide is Cc1cccc(OC(C)C(=O)NNC(=O)c2c(C)nn(-c3ccc(Br)cc3)c2C)c1C.
What is the InChIKey of 1-(4-bromophenyl)-N'-[2-(2,3-dimethylphenoxy)propanoyl]-3,5-dimethylpyrazole-4-carbohydrazide?
The InChIKey is MQBMYLAQTIINMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN4O3/c1-13-7-6-8-20(14(13)2)31-17(5)22(29)25-26-23(30)21-15(3)27-28(16(21)4)19-11-9-18(24)10-12-19/h6-12,17H,1-5H3,(H,25,29)(H,26,30).
What are the key properties of 1-(4-bromophenyl)-N'-[2-(2,3-dimethylphenoxy)propanoyl]-3,5-dimethylpyrazole-4-carbohydrazide?
1-(4-bromophenyl)-N'-[2-(2,3-dimethylphenoxy)propanoyl]-3,5-dimethylpyrazole-4-carbohydrazide has a molecular weight of 485.38 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N'-[2-(2,3-dimethylphenoxy)propanoyl]-3,5-dimethylpyrazole-4-carbohydrazide is sourced from PubChem (CID 55788652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).