benzyl 5-bis(methylperoxy)phosphoryl-5-methyl-1,4-dihydropyrazole-3-carboxylate

C14H19N2O7P — CID 170556195

IUPACbenzyl 5-bis(methylperoxy)phosphoryl-5-methyl-1,4-dihydropyrazole-3-carboxylate
SMILESCOOP(=O)(OOC)C1(C)CC(C(=O)OCc2ccccc2)=NN1
InChIInChI=1S/C14H19N2O7P/c1-14(24(18,22-19-2)23-20-3)9-12(15-16-14)13(17)21-10-11-7-5-4-6-8-11/h4-8,16H,9-10H2,1-3H3
InChIKeyRMYHMELWHYCCQN-UHFFFAOYSA-N
MW358.29 g/mol
LogP2.14
Rot. Bonds8

About benzyl 5-bis(methylperoxy)phosphoryl-5-methyl-1,4-dihydropyrazole-3-carboxylate

benzyl 5-bis(methylperoxy)phosphoryl-5-methyl-1,4-dihydropyrazole-3-carboxylate (PubChem CID 170556195) has the molecular formula C14H19N2O7P and a molecular weight of 358.29 g/mol. Its IUPAC name is benzyl 5-bis(methylperoxy)phosphoryl-5-methyl-1,4-dihydropyrazole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-bis(methylperoxy)phosphoryl-5-methyl-1,4-dihydropyrazole-3-carboxylate
PubChem CID170556195
Molecular FormulaC14H19N2O7P
Molecular Weight358.29 g/mol
Exact Mass358.09
IUPAC Namebenzyl 5-bis(methylperoxy)phosphoryl-5-methyl-1,4-dihydropyrazole-3-carboxylate
SMILESCOOP(=O)(OOC)C1(C)CC(C(=O)OCc2ccccc2)=NN1
InChIInChI=1S/C14H19N2O7P/c1-14(24(18,22-19-2)23-20-3)9-12(15-16-14)13(17)21-10-11-7-5-4-6-8-11/h4-8,16H,9-10H2,1-3H3
InChIKeyRMYHMELWHYCCQN-UHFFFAOYSA-N
XLogP2.14
TPSA104.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.29
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-3-phenylmethoxycarbonyl-1,4-dihydropyrazole-5-carboxylic acid
CID 175484937
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl benzoate
CID 2345
1-O-benzyl 2-O-phosphono benzene-1,2-dicarboxylate
CID 57186966
(4-phenylphenyl)methyl 2-methoxybenzoate
CID 18290046
benzyl 4,5-dimethyl-1,3-oxazole-2-carboxylate
CID 134511513
benzyl 2-hydroxy-3-methoxybenzoate
CID 18075523
1-bis(phenylmethoxy)phosphorylethanone
CID 12524609
benzyl 3-amino-2-methoxybenzoate;hydrochloride
CID 67245943
benzyl 2-hydroxy-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxymethoxy]benzoate
CID 67808421
benzyl (4R)-4-(2-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7160941
benzyl acetate
CID 8785

Frequently Asked Questions

What is the IUPAC name of benzyl 5-bis(methylperoxy)phosphoryl-5-methyl-1,4-dihydropyrazole-3-carboxylate?
The IUPAC name of benzyl 5-bis(methylperoxy)phosphoryl-5-methyl-1,4-dihydropyrazole-3-carboxylate (CID 170556195) is benzyl 5-bis(methylperoxy)phosphoryl-5-methyl-1,4-dihydropyrazole-3-carboxylate.
What is the SMILES notation for benzyl 5-bis(methylperoxy)phosphoryl-5-methyl-1,4-dihydropyrazole-3-carboxylate?
The canonical SMILES for benzyl 5-bis(methylperoxy)phosphoryl-5-methyl-1,4-dihydropyrazole-3-carboxylate is COOP(=O)(OOC)C1(C)CC(C(=O)OCc2ccccc2)=NN1.
What is the InChIKey of benzyl 5-bis(methylperoxy)phosphoryl-5-methyl-1,4-dihydropyrazole-3-carboxylate?
The InChIKey is RMYHMELWHYCCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N2O7P/c1-14(24(18,22-19-2)23-20-3)9-12(15-16-14)13(17)21-10-11-7-5-4-6-8-11/h4-8,16H,9-10H2,1-3H3.
What are the key properties of benzyl 5-bis(methylperoxy)phosphoryl-5-methyl-1,4-dihydropyrazole-3-carboxylate?
benzyl 5-bis(methylperoxy)phosphoryl-5-methyl-1,4-dihydropyrazole-3-carboxylate has a molecular weight of 358.29 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-bis(methylperoxy)phosphoryl-5-methyl-1,4-dihydropyrazole-3-carboxylate is sourced from PubChem (CID 170556195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).