3-[(4-bromo-2,6-dimethylphenoxy)methyl]-5-methyl-1H-pyrazole-4-carbohydrazide

C14H17BrN4O2 — CID 54851541

IUPAC3-[(4-bromo-2,6-dimethylphenoxy)methyl]-5-methyl-1H-pyrazole-4-carbohydrazide
SMILESCc1cc(Br)cc(C)c1OCc1n[nH]c(C)c1C(=O)NN
InChIInChI=1S/C14H17BrN4O2/c1-7-4-10(15)5-8(2)13(7)21-6-11-12(14(20)17-16)9(3)18-19-11/h4-5H,6,16H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyKBAAQXLCTTWOQG-UHFFFAOYSA-N
MW353.22 g/mol
LogP2.28
Rot. Bonds4

About 3-[(4-bromo-2,6-dimethylphenoxy)methyl]-5-methyl-1H-pyrazole-4-carbohydrazide

3-[(4-bromo-2,6-dimethylphenoxy)methyl]-5-methyl-1H-pyrazole-4-carbohydrazide (PubChem CID 54851541) has the molecular formula C14H17BrN4O2 and a molecular weight of 353.22 g/mol. Its IUPAC name is 3-[(4-bromo-2,6-dimethylphenoxy)methyl]-5-methyl-1H-pyrazole-4-carbohydrazide.

Molecular Properties

Compound Name3-[(4-bromo-2,6-dimethylphenoxy)methyl]-5-methyl-1H-pyrazole-4-carbohydrazide
PubChem CID54851541
Molecular FormulaC14H17BrN4O2
Molecular Weight353.22 g/mol
Exact Mass352.05
IUPAC Name3-[(4-bromo-2,6-dimethylphenoxy)methyl]-5-methyl-1H-pyrazole-4-carbohydrazide
SMILESCc1cc(Br)cc(C)c1OCc1n[nH]c(C)c1C(=O)NN
InChIInChI=1S/C14H17BrN4O2/c1-7-4-10(15)5-8(2)13(7)21-6-11-12(14(20)17-16)9(3)18-19-11/h4-5H,6,16H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyKBAAQXLCTTWOQG-UHFFFAOYSA-N
XLogP2.28
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,4-ditert-butylphenoxy)methyl]-5-methyl-1H-pyrazole-4-carbohydrazide
CID 54850676
3-[(4-bromophenoxy)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid
CID 54851360
ethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 875019
3-(3-bromo-4-ethoxyphenyl)-5-methyl-1H-pyrazole-4-carbohydrazide
CID 54850904
2-amino-4-[(2,6-dimethylphenoxy)methyl]-6-methylpyrimidine-5-carbohydrazide
CID 54851565
methyl 5-methyl-3-(phenoxymethyl)-1H-pyrazole-4-carboxylate
CID 2746179
3-(methoxymethyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 175827236
3-amino-N-(3-bromo-5-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 82859958
N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-2-phenylacetohydrazide
CID 3341673
2-(2,4-dibromo-6-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide
CID 4510147
5-bromo-3-methyl-2-[(3-methyl-2-pyridinyl)methoxy]benzoic acid
CID 115981987
2-(4-bromo-2,6-dimethylphenoxy)-N-[2-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinylidene]ethylideneamino]acetamide
CID 2195651

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2,6-dimethylphenoxy)methyl]-5-methyl-1H-pyrazole-4-carbohydrazide?
The IUPAC name of 3-[(4-bromo-2,6-dimethylphenoxy)methyl]-5-methyl-1H-pyrazole-4-carbohydrazide (CID 54851541) is 3-[(4-bromo-2,6-dimethylphenoxy)methyl]-5-methyl-1H-pyrazole-4-carbohydrazide.
What is the SMILES notation for 3-[(4-bromo-2,6-dimethylphenoxy)methyl]-5-methyl-1H-pyrazole-4-carbohydrazide?
The canonical SMILES for 3-[(4-bromo-2,6-dimethylphenoxy)methyl]-5-methyl-1H-pyrazole-4-carbohydrazide is Cc1cc(Br)cc(C)c1OCc1n[nH]c(C)c1C(=O)NN.
What is the InChIKey of 3-[(4-bromo-2,6-dimethylphenoxy)methyl]-5-methyl-1H-pyrazole-4-carbohydrazide?
The InChIKey is KBAAQXLCTTWOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O2/c1-7-4-10(15)5-8(2)13(7)21-6-11-12(14(20)17-16)9(3)18-19-11/h4-5H,6,16H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 3-[(4-bromo-2,6-dimethylphenoxy)methyl]-5-methyl-1H-pyrazole-4-carbohydrazide?
3-[(4-bromo-2,6-dimethylphenoxy)methyl]-5-methyl-1H-pyrazole-4-carbohydrazide has a molecular weight of 353.22 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2,6-dimethylphenoxy)methyl]-5-methyl-1H-pyrazole-4-carbohydrazide is sourced from PubChem (CID 54851541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).