3-[(2,4-ditert-butylphenoxy)methyl]-5-methyl-1H-pyrazole-4-carbohydrazide

C20H30N4O2 — CID 54850676

IUPAC3-[(2,4-ditert-butylphenoxy)methyl]-5-methyl-1H-pyrazole-4-carbohydrazide
SMILESCc1[nH]nc(COc2ccc(C(C)(C)C)cc2C(C)(C)C)c1C(=O)NN
InChIInChI=1S/C20H30N4O2/c1-12-17(18(25)22-21)15(24-23-12)11-26-16-9-8-13(19(2,3)4)10-14(16)20(5,6)7/h8-10H,11,21H2,1-7H3,(H,22,25)(H,23,24)
InChIKeyLKTGUCUXDCHVSY-UHFFFAOYSA-N
MW358.49 g/mol
LogP3.50
Rot. Bonds4

About 3-[(2,4-ditert-butylphenoxy)methyl]-5-methyl-1H-pyrazole-4-carbohydrazide

3-[(2,4-ditert-butylphenoxy)methyl]-5-methyl-1H-pyrazole-4-carbohydrazide (PubChem CID 54850676) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 3-[(2,4-ditert-butylphenoxy)methyl]-5-methyl-1H-pyrazole-4-carbohydrazide.

Molecular Properties

Compound Name3-[(2,4-ditert-butylphenoxy)methyl]-5-methyl-1H-pyrazole-4-carbohydrazide
PubChem CID54850676
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name3-[(2,4-ditert-butylphenoxy)methyl]-5-methyl-1H-pyrazole-4-carbohydrazide
SMILESCc1[nH]nc(COc2ccc(C(C)(C)C)cc2C(C)(C)C)c1C(=O)NN
InChIInChI=1S/C20H30N4O2/c1-12-17(18(25)22-21)15(24-23-12)11-26-16-9-8-13(19(2,3)4)10-14(16)20(5,6)7/h8-10H,11,21H2,1-7H3,(H,22,25)(H,23,24)
InChIKeyLKTGUCUXDCHVSY-UHFFFAOYSA-N
XLogP3.50
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.50
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

2-amino-4-[(2,4-ditert-butylphenoxy)methyl]-6-methylpyrimidine-5-carbohydrazide
CID 54850590
3-[(4-bromo-2,6-dimethylphenoxy)methyl]-5-methyl-1H-pyrazole-4-carbohydrazide
CID 54851541
3-[(2,4-ditert-butylphenoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 170565333
2-(2,4-ditert-butylphenoxy)acetic acid
CID 794760
N'-[2-(2,4-ditert-butylphenoxy)acetyl]hexanehydrazide
CID 17356816
(2,4-ditert-butylphenoxy)methyl hydrogen carbonate
CID 145055436
N'-[2-(2-bromo-4-methylphenoxy)acetyl]-2-(2,4-ditert-butylphenoxy)acetohydrazide
CID 17356768
3-(2-tert-butyl-4-methylphenoxy)-2,2-dimethylpropanehydrazide
CID 79627985
N'-[2-(2,4-ditert-butylphenoxy)acetyl]-2-phenylacetohydrazide
CID 17356745
3-bromo-N'-[2-(2,4-ditert-butylphenoxy)acetyl]-4-methylbenzohydrazide
CID 17356781
2-(2,4-ditert-butylphenoxy)-N-[8-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]octyl]acetamide
CID 17233420
3-[5-[(2,4-ditert-butylphenoxy)methyl]-1H-pyrazol-3-yl]aniline
CID 54853065

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-ditert-butylphenoxy)methyl]-5-methyl-1H-pyrazole-4-carbohydrazide?
The IUPAC name of 3-[(2,4-ditert-butylphenoxy)methyl]-5-methyl-1H-pyrazole-4-carbohydrazide (CID 54850676) is 3-[(2,4-ditert-butylphenoxy)methyl]-5-methyl-1H-pyrazole-4-carbohydrazide.
What is the SMILES notation for 3-[(2,4-ditert-butylphenoxy)methyl]-5-methyl-1H-pyrazole-4-carbohydrazide?
The canonical SMILES for 3-[(2,4-ditert-butylphenoxy)methyl]-5-methyl-1H-pyrazole-4-carbohydrazide is Cc1[nH]nc(COc2ccc(C(C)(C)C)cc2C(C)(C)C)c1C(=O)NN.
What is the InChIKey of 3-[(2,4-ditert-butylphenoxy)methyl]-5-methyl-1H-pyrazole-4-carbohydrazide?
The InChIKey is LKTGUCUXDCHVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-12-17(18(25)22-21)15(24-23-12)11-26-16-9-8-13(19(2,3)4)10-14(16)20(5,6)7/h8-10H,11,21H2,1-7H3,(H,22,25)(H,23,24).
What are the key properties of 3-[(2,4-ditert-butylphenoxy)methyl]-5-methyl-1H-pyrazole-4-carbohydrazide?
3-[(2,4-ditert-butylphenoxy)methyl]-5-methyl-1H-pyrazole-4-carbohydrazide has a molecular weight of 358.49 g/mol, XLogP of 3.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-ditert-butylphenoxy)methyl]-5-methyl-1H-pyrazole-4-carbohydrazide is sourced from PubChem (CID 54850676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).