sodium;benzylhydrazine;1-benzyl-5-methyl-3-propylpyrazole;(1-benzyl-5-methylpyrazol-3-yl)methanol;tert-butyl N-[(1-benzyl-5-methylpyrazol-3-yl)methyl]-N-methylcarbamate;carbon dioxide;(Z)-1-ethoxy-1-oxopent-2-en-3-olate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 1-benzyl-5-oxo-4H-pyrazole-3-carboxylate

C86H108N13NaO13 — CID 159239705

IUPACsodium;benzylhydrazine;1-benzyl-5-methyl-3-propylpyrazole;(1-benzyl-5-methylpyrazol-3-yl)methanol;tert-butyl N-[(1-benzyl-5-methylpyrazol-3-yl)methyl]-N-methylcarbamate;carbon dioxide;(Z)-1-ethoxy-1-oxopent-2-en-3-olate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 1-benzyl-5-oxo-4H-pyrazole-3-carboxylate
SMILESCCCc1cc(C)n(Cc2ccccc2)n1.CCOC(=O)/C=C(\[O-])CC.CCOC(=O)C1=NN(Cc2ccccc2)C(=O)C1.CCOC(=O)c1cc(C)n(Cc2ccccc2)n1.Cc1cc(CN(C)C(=O)OC(C)(C)C)nn1Cc1ccccc1.Cc1cc(CO)nn1Cc1ccccc1.NNCc1ccccc1.O=C=O.[Na+]
InChIInChI=1S/C18H25N3O2.C14H16N2O2.C14H18N2.C13H14N2O3.C12H14N2O.C7H10N2.C7H12O3.CO2.Na/c1-14-11-16(13-20(5)17(22)23-18(2,3)4)19-21(14)12-15-9-7-6-8-10-15;1-3-18-14(17)13-9-11(2)16(15-13)10-12-7-5-4-6-8-12;1-3-7-14-10-12(2)16(15-14)11-13-8-5-4-6-9-13;1-2-18-13(17)11-8-12(16)15(14-11)9-10-6-4-3-5-7-10;1-10-7-12(9-15)13-14(10)8-11-5-3-2-4-6-11;8-9-6-7-4-2-1-3-5-7;1-3-6(8)5-7(9)10-4-2;2-1-3;/h6-11H,12-13H2,1-5H3;4-9H,3,10H2,1-2H3;4-6,8-10H,3,7,11H2,1-2H3;3-7H,2,8-9H2,1H3;2-7,15H,8-9H2,1H3;1-5,9H,6,8H2;5,8H,3-4H2,1-2H3;;/q;;;;;;;;+1/p-1/b;;;;;;6-5-;;
InChIKeyKTXQZOFKBCCUPR-MSGBTYRZSA-M
MW1554.88 g/mol
LogP9.56
Rot. Bonds24

About sodium;benzylhydrazine;1-benzyl-5-methyl-3-propylpyrazole;(1-benzyl-5-methylpyrazol-3-yl)methanol;tert-butyl N-[(1-benzyl-5-methylpyrazol-3-yl)methyl]-N-methylcarbamate;carbon dioxide;(Z)-1-ethoxy-1-oxopent-2-en-3-olate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 1-benzyl-5-oxo-4H-pyrazole-3-carboxylate

sodium;benzylhydrazine;1-benzyl-5-methyl-3-propylpyrazole;(1-benzyl-5-methylpyrazol-3-yl)methanol;tert-butyl N-[(1-benzyl-5-methylpyrazol-3-yl)methyl]-N-methylcarbamate;carbon dioxide;(Z)-1-ethoxy-1-oxopent-2-en-3-olate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 1-benzyl-5-oxo-4H-pyrazole-3-carboxylate (PubChem CID 159239705) has the molecular formula C86H108N13NaO13 and a molecular weight of 1554.88 g/mol. Its IUPAC name is sodium;benzylhydrazine;1-benzyl-5-methyl-3-propylpyrazole;(1-benzyl-5-methylpyrazol-3-yl)methanol;tert-butyl N-[(1-benzyl-5-methylpyrazol-3-yl)methyl]-N-methylcarbamate;carbon dioxide;(Z)-1-ethoxy-1-oxopent-2-en-3-olate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 1-benzyl-5-oxo-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namesodium;benzylhydrazine;1-benzyl-5-methyl-3-propylpyrazole;(1-benzyl-5-methylpyrazol-3-yl)methanol;tert-butyl N-[(1-benzyl-5-methylpyrazol-3-yl)methyl]-N-methylcarbamate;carbon dioxide;(Z)-1-ethoxy-1-oxopent-2-en-3-olate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 1-benzyl-5-oxo-4H-pyrazole-3-carboxylate
PubChem CID159239705
Molecular FormulaC86H108N13NaO13
Molecular Weight1554.88 g/mol
Exact Mass1553.81
IUPAC Namesodium;benzylhydrazine;1-benzyl-5-methyl-3-propylpyrazole;(1-benzyl-5-methylpyrazol-3-yl)methanol;tert-butyl N-[(1-benzyl-5-methylpyrazol-3-yl)methyl]-N-methylcarbamate;carbon dioxide;(Z)-1-ethoxy-1-oxopent-2-en-3-olate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 1-benzyl-5-oxo-4H-pyrazole-3-carboxylate
SMILESCCCc1cc(C)n(Cc2ccccc2)n1.CCOC(=O)/C=C(\[O-])CC.CCOC(=O)C1=NN(Cc2ccccc2)C(=O)C1.CCOC(=O)c1cc(C)n(Cc2ccccc2)n1.Cc1cc(CN(C)C(=O)OC(C)(C)C)nn1Cc1ccccc1.Cc1cc(CO)nn1Cc1ccccc1.NNCc1ccccc1.O=C=O.[Na+]
InChIInChI=1S/C18H25N3O2.C14H16N2O2.C14H18N2.C13H14N2O3.C12H14N2O.C7H10N2.C7H12O3.CO2.Na/c1-14-11-16(13-20(5)17(22)23-18(2,3)4)19-21(14)12-15-9-7-6-8-10-15;1-3-18-14(17)13-9-11(2)16(15-13)10-12-7-5-4-6-8-12;1-3-7-14-10-12(2)16(15-14)11-13-8-5-4-6-9-13;1-2-18-13(17)11-8-12(16)15(14-11)9-10-6-4-3-5-7-10;1-10-7-12(9-15)13-14(10)8-11-5-3-2-4-6-11;8-9-6-7-4-2-1-3-5-7;1-3-6(8)5-7(9)10-4-2;2-1-3;/h6-11H,12-13H2,1-5H3;4-9H,3,10H2,1-2H3;4-6,8-10H,3,7,11H2,1-2H3;3-7H,2,8-9H2,1H3;2-7,15H,8-9H2,1H3;1-5,9H,6,8H2;5,8H,3-4H2,1-2H3;;/q;;;;;;;;+1/p-1/b;;;;;;6-5-;;
InChIKeyKTXQZOFKBCCUPR-MSGBTYRZSA-M
XLogP9.56
TPSA327.87 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001554.88
LogP ≤ 59.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium;benzylhydrazine;1-benzyl-5-methyl-3-propylpyrazole;(1-benzyl-5-methylpyrazol-3-yl)methanol;tert-butyl N-[(1-benzyl-5-methylpyrazol-3-yl)methyl]-N-methylcarbamate;carbon dioxide;(Z)-1-ethoxy-1-oxopent-2-en-3-olate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 1-benzyl-5-oxo-4H-pyrazole-3-carboxylate with MolForge

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Related Compounds

sodium;(1-benzyl-5-phenylmethoxypyrazol-3-yl)methanol;tert-butyl N-[(1-benzyl-5-phenylmethoxypyrazol-3-yl)methyl]-N-methylcarbamate;(Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-olate;ethyl 2-benzyl-3-oxo-1H-pyrazole-5-carboxylate;ethyl 1-benzyl-5-phenylmethoxypyrazole-3-carboxylate
CID 157405676
sodium;benzylhydrazine;1-benzyl-5-methyl-3-propylpyrazole;(1-benzyl-5-methylpyrazol-3-yl)methanol;tert-butyl N-[(1-benzyl-5-methylpyrazol-3-yl)methyl]-N-methylcarbamate;tert-butyl N-[(1-benzyl-5-oxo-4H-pyrazol-3-yl)methyl]-N-methylcarbamate;carbon dioxide;(Z)-1-ethoxy-1-oxopent-2-en-3-olate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 1-benzyl-5-oxo-4H-pyrazole-3-carboxylate
CID 157410597
sodium;benzylhydrazine;1-benzyl-5-methyl-3-propylpyrazole;(1-benzyl-5-methylpyrazol-3-yl)methanol;carbon dioxide;(Z)-1-ethoxy-1-oxopent-2-en-3-olate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 1-benzyl-5-oxo-4H-pyrazole-3-carboxylate
CID 157937721
1-benzyl-N-[(1-cyanopyrrolidin-3-yl)methyl]-5-methylpyrazole-3-carboxamide;1-benzyl-5-methylpyrazole-3-carboxylic acid;tert-butyl 3-[[(1-benzyl-5-methylpyrazole-3-carbonyl)amino]methyl]pyrrolidine-1-carboxylate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate
CID 158872495
5-[[Benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylic acid;1-benzyl-1-ethylhydrazine;3-ethoxycarbonyl-1-ethylpyrazole-5-carboxylic acid;ethyl 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylate;methane
CID 160553975
1-azido-3-[[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methyl]urea;3-(azidomethyl)-5-tert-butyl-1-(4-methylphenyl)pyrazole;[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methanamine;[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methanol;ethyl 5-tert-butyl-1-(4-methylphenyl)pyrazole-3-carboxylate;ethyl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate;(4-methylphenyl)hydrazine
CID 161153992
sodium;1-benzyl-5-phenylmethoxy-3-propylpyrazole;(1-benzyl-5-phenylmethoxypyrazol-3-yl)methanol;tert-butyl N-[(1-benzyl-5-phenylmethoxypyrazol-3-yl)methyl]-N-methylcarbamate;carbon dioxide;(Z)-1-ethoxy-1-oxopent-2-en-3-olate;ethyl 2-benzyl-3-oxo-1H-pyrazole-5-carboxylate;ethyl 1-benzyl-5-phenylmethoxypyrazole-3-carboxylate;hydrochloride
CID 176532607
sodium;(1-benzyl-5-phenylmethoxypyrazol-3-yl)methanol;tert-butyl N-[(1-benzyl-5-phenylmethoxypyrazol-3-yl)methyl]-N-methylcarbamate;carbon dioxide;(Z)-1-ethoxy-1-oxopent-2-en-3-olate;ethyl 2-benzyl-3-oxo-1H-pyrazole-5-carboxylate;ethyl 1-benzyl-5-phenylmethoxypyrazole-3-carboxylate
CID 176535856

Frequently Asked Questions

What is the IUPAC name of sodium;benzylhydrazine;1-benzyl-5-methyl-3-propylpyrazole;(1-benzyl-5-methylpyrazol-3-yl)methanol;tert-butyl N-[(1-benzyl-5-methylpyrazol-3-yl)methyl]-N-methylcarbamate;carbon dioxide;(Z)-1-ethoxy-1-oxopent-2-en-3-olate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 1-benzyl-5-oxo-4H-pyrazole-3-carboxylate?
The IUPAC name of sodium;benzylhydrazine;1-benzyl-5-methyl-3-propylpyrazole;(1-benzyl-5-methylpyrazol-3-yl)methanol;tert-butyl N-[(1-benzyl-5-methylpyrazol-3-yl)methyl]-N-methylcarbamate;carbon dioxide;(Z)-1-ethoxy-1-oxopent-2-en-3-olate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 1-benzyl-5-oxo-4H-pyrazole-3-carboxylate (CID 159239705) is sodium;benzylhydrazine;1-benzyl-5-methyl-3-propylpyrazole;(1-benzyl-5-methylpyrazol-3-yl)methanol;tert-butyl N-[(1-benzyl-5-methylpyrazol-3-yl)methyl]-N-methylcarbamate;carbon dioxide;(Z)-1-ethoxy-1-oxopent-2-en-3-olate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 1-benzyl-5-oxo-4H-pyrazole-3-carboxylate.
What is the SMILES notation for sodium;benzylhydrazine;1-benzyl-5-methyl-3-propylpyrazole;(1-benzyl-5-methylpyrazol-3-yl)methanol;tert-butyl N-[(1-benzyl-5-methylpyrazol-3-yl)methyl]-N-methylcarbamate;carbon dioxide;(Z)-1-ethoxy-1-oxopent-2-en-3-olate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 1-benzyl-5-oxo-4H-pyrazole-3-carboxylate?
The canonical SMILES for sodium;benzylhydrazine;1-benzyl-5-methyl-3-propylpyrazole;(1-benzyl-5-methylpyrazol-3-yl)methanol;tert-butyl N-[(1-benzyl-5-methylpyrazol-3-yl)methyl]-N-methylcarbamate;carbon dioxide;(Z)-1-ethoxy-1-oxopent-2-en-3-olate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 1-benzyl-5-oxo-4H-pyrazole-3-carboxylate is CCCc1cc(C)n(Cc2ccccc2)n1.CCOC(=O)/C=C(\[O-])CC.CCOC(=O)C1=NN(Cc2ccccc2)C(=O)C1.CCOC(=O)c1cc(C)n(Cc2ccccc2)n1.Cc1cc(CN(C)C(=O)OC(C)(C)C)nn1Cc1ccccc1.Cc1cc(CO)nn1Cc1ccccc1.NNCc1ccccc1.O=C=O.[Na+].
What is the InChIKey of sodium;benzylhydrazine;1-benzyl-5-methyl-3-propylpyrazole;(1-benzyl-5-methylpyrazol-3-yl)methanol;tert-butyl N-[(1-benzyl-5-methylpyrazol-3-yl)methyl]-N-methylcarbamate;carbon dioxide;(Z)-1-ethoxy-1-oxopent-2-en-3-olate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 1-benzyl-5-oxo-4H-pyrazole-3-carboxylate?
The InChIKey is KTXQZOFKBCCUPR-MSGBTYRZSA-M. The full InChI is InChI=1S/C18H25N3O2.C14H16N2O2.C14H18N2.C13H14N2O3.C12H14N2O.C7H10N2.C7H12O3.CO2.Na/c1-14-11-16(13-20(5)17(22)23-18(2,3)4)19-21(14)12-15-9-7-6-8-10-15;1-3-18-14(17)13-9-11(2)16(15-13)10-12-7-5-4-6-8-12;1-3-7-14-10-12(2)16(15-14)11-13-8-5-4-6-9-13;1-2-18-13(17)11-8-12(16)15(14-11)9-10-6-4-3-5-7-10;1-10-7-12(9-15)13-14(10)8-11-5-3-2-4-6-11;8-9-6-7-4-2-1-3-5-7;1-3-6(8)5-7(9)10-4-2;2-1-3;/h6-11H,12-13H2,1-5H3;4-9H,3,10H2,1-2H3;4-6,8-10H,3,7,11H2,1-2H3;3-7H,2,8-9H2,1H3;2-7,15H,8-9H2,1H3;1-5,9H,6,8H2;5,8H,3-4H2,1-2H3;;/q;;;;;;;;+1/p-1/b;;;;;;6-5-;;.
What are the key properties of sodium;benzylhydrazine;1-benzyl-5-methyl-3-propylpyrazole;(1-benzyl-5-methylpyrazol-3-yl)methanol;tert-butyl N-[(1-benzyl-5-methylpyrazol-3-yl)methyl]-N-methylcarbamate;carbon dioxide;(Z)-1-ethoxy-1-oxopent-2-en-3-olate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 1-benzyl-5-oxo-4H-pyrazole-3-carboxylate?
sodium;benzylhydrazine;1-benzyl-5-methyl-3-propylpyrazole;(1-benzyl-5-methylpyrazol-3-yl)methanol;tert-butyl N-[(1-benzyl-5-methylpyrazol-3-yl)methyl]-N-methylcarbamate;carbon dioxide;(Z)-1-ethoxy-1-oxopent-2-en-3-olate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 1-benzyl-5-oxo-4H-pyrazole-3-carboxylate has a molecular weight of 1554.88 g/mol, XLogP of 9.56, 24 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzylhydrazine;1-benzyl-5-methyl-3-propylpyrazole;(1-benzyl-5-methylpyrazol-3-yl)methanol;tert-butyl N-[(1-benzyl-5-methylpyrazol-3-yl)methyl]-N-methylcarbamate;carbon dioxide;(Z)-1-ethoxy-1-oxopent-2-en-3-olate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 1-benzyl-5-oxo-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 159239705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).