4-bromo-N'-(4-tert-butylbenzoyl)-1,5-dimethylpyrazole-3-carbohydrazide

C17H21BrN4O2 — CID 2743625

IUPAC4-bromo-N'-(4-tert-butylbenzoyl)-1,5-dimethylpyrazole-3-carbohydrazide
SMILESCc1c(Br)c(C(=O)NNC(=O)c2ccc(C(C)(C)C)cc2)nn1C
InChIInChI=1S/C17H21BrN4O2/c1-10-13(18)14(21-22(10)5)16(24)20-19-15(23)11-6-8-12(9-7-11)17(2,3)4/h6-9H,1-5H3,(H,19,23)(H,20,24)
InChIKeyDBUXUBOLVIITDJ-UHFFFAOYSA-N
MW393.29 g/mol
LogP2.86
Rot. Bonds2

About 4-bromo-N'-(4-tert-butylbenzoyl)-1,5-dimethylpyrazole-3-carbohydrazide

4-bromo-N'-(4-tert-butylbenzoyl)-1,5-dimethylpyrazole-3-carbohydrazide (PubChem CID 2743625) has the molecular formula C17H21BrN4O2 and a molecular weight of 393.29 g/mol. Its IUPAC name is 4-bromo-N'-(4-tert-butylbenzoyl)-1,5-dimethylpyrazole-3-carbohydrazide.

Molecular Properties

Compound Name4-bromo-N'-(4-tert-butylbenzoyl)-1,5-dimethylpyrazole-3-carbohydrazide
PubChem CID2743625
Molecular FormulaC17H21BrN4O2
Molecular Weight393.29 g/mol
Exact Mass392.08
IUPAC Name4-bromo-N'-(4-tert-butylbenzoyl)-1,5-dimethylpyrazole-3-carbohydrazide
SMILESCc1c(Br)c(C(=O)NNC(=O)c2ccc(C(C)(C)C)cc2)nn1C
InChIInChI=1S/C17H21BrN4O2/c1-10-13(18)14(21-22(10)5)16(24)20-19-15(23)11-6-8-12(9-7-11)17(2,3)4/h6-9H,1-5H3,(H,19,23)(H,20,24)
InChIKeyDBUXUBOLVIITDJ-UHFFFAOYSA-N
XLogP2.86
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(tert-butyl)-1-(4-fluorobenzyl)-1H-pyrazole-5-carbohydrazide
CID 2773449
N-(4-{N-[(4-bromo-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]ethanehydrazonoyl}phenyl)-2-fluorobenzamide
CID 5432244
N-(4-{N-[(4-bromo-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]ethanehydrazonoyl}phenyl)propanamide
CID 5432306
4-bromo-1,5-dimethyl-N'-(2-methyl-3-phenyl-2-propenylidene)-1H-pyrazole-3-carbohydrazide
CID 6873431
N'5-(2,2-dimethylpropanoyl)-1-benzyl-3-(tert-butyl)-1H-pyrazole-5-carbohydrazide
CID 2744565
N-(4-{N-[(4-bromo-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]ethanehydrazonoyl}phenyl)cyclopentanecarboxamide
CID 5433138
4-(2,5-dimethylphenyl)-N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-4-oxobutanehydrazide
CID 7969384
4-Methyl-1-pentyl-5-phenyl-1H-pyrazole-3-carboxylic acid piperidin-1-ylamide
CID 11956142
4-Methyl-5-phenyl-1-propyl-1H-pyrazole-3-carboxylic acid piperidin-1-ylamide
CID 44282227
1-Heptyl-4-methyl-5-phenyl-1H-pyrazole-3-carboxylic acid piperidin-1-ylamide
CID 44282240
1-Hexyl-4-methyl-5-phenyl-1H-pyrazole-3-carboxylic acid piperidin-1-ylamide
CID 44282271
5-(4-bromophenyl)-4-methyl-1-pentyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 44282639

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-(4-tert-butylbenzoyl)-1,5-dimethylpyrazole-3-carbohydrazide?
The IUPAC name of 4-bromo-N'-(4-tert-butylbenzoyl)-1,5-dimethylpyrazole-3-carbohydrazide (CID 2743625) is 4-bromo-N'-(4-tert-butylbenzoyl)-1,5-dimethylpyrazole-3-carbohydrazide.
What is the SMILES notation for 4-bromo-N'-(4-tert-butylbenzoyl)-1,5-dimethylpyrazole-3-carbohydrazide?
The canonical SMILES for 4-bromo-N'-(4-tert-butylbenzoyl)-1,5-dimethylpyrazole-3-carbohydrazide is Cc1c(Br)c(C(=O)NNC(=O)c2ccc(C(C)(C)C)cc2)nn1C.
What is the InChIKey of 4-bromo-N'-(4-tert-butylbenzoyl)-1,5-dimethylpyrazole-3-carbohydrazide?
The InChIKey is DBUXUBOLVIITDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O2/c1-10-13(18)14(21-22(10)5)16(24)20-19-15(23)11-6-8-12(9-7-11)17(2,3)4/h6-9H,1-5H3,(H,19,23)(H,20,24).
What are the key properties of 4-bromo-N'-(4-tert-butylbenzoyl)-1,5-dimethylpyrazole-3-carbohydrazide?
4-bromo-N'-(4-tert-butylbenzoyl)-1,5-dimethylpyrazole-3-carbohydrazide has a molecular weight of 393.29 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-(4-tert-butylbenzoyl)-1,5-dimethylpyrazole-3-carbohydrazide is sourced from PubChem (CID 2743625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).