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

C103H131N16NaO16 — CID 157410597

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;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
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.CN(CC1=NN(Cc2ccccc2)C(=O)C1)C(=O)OC(C)(C)C.Cc1cc(CN(C)C(=O)OC(C)(C)C)nn1Cc1ccccc1.Cc1cc(CO)nn1Cc1ccccc1.NNCc1ccccc1.O=C=O.[Na+]
InChIInChI=1S/C18H25N3O2.C17H23N3O3.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;1-17(2,3)23-16(22)19(4)12-14-10-15(21)20(18-14)11-13-8-6-5-7-9-13;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;5-9H,10-12H2,1-4H3;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-;;
InChIKeyBOFXLRQYJAFALQ-LMUWIDBCSA-M
MW1872.27 g/mol
LogP12.20
Rot. Bonds28

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;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

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 (PubChem CID 157410597) has the molecular formula C103H131N16NaO16 and a molecular weight of 1872.27 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;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.

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;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
PubChem CID157410597
Molecular FormulaC103H131N16NaO16
Molecular Weight1872.27 g/mol
Exact Mass1870.98
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;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
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.CN(CC1=NN(Cc2ccccc2)C(=O)C1)C(=O)OC(C)(C)C.Cc1cc(CN(C)C(=O)OC(C)(C)C)nn1Cc1ccccc1.Cc1cc(CO)nn1Cc1ccccc1.NNCc1ccccc1.O=C=O.[Na+]
InChIInChI=1S/C18H25N3O2.C17H23N3O3.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;1-17(2,3)23-16(22)19(4)12-14-10-15(21)20(18-14)11-13-8-6-5-7-9-13;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;5-9H,10-12H2,1-4H3;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-;;
InChIKeyBOFXLRQYJAFALQ-LMUWIDBCSA-M
XLogP12.20
TPSA390.08 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds28
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001872.27
LogP ≤ 512.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

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;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 with MolForge

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Related Compounds

[bromo(difluoro)methyl]benzene;tert-butyl N-[[1-(cyclohexylmethyl)-5-[difluoro(phenyl)methoxy]pyrazol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[1-(cyclohexylmethyl)-5-oxo-4H-pyrazol-3-yl]methyl]-N-methylcarbamate;1-(cyclohexylmethyl)-5-[difluoro(phenyl)methoxy]-3-propylpyrazole;hydrochloride
CID 159635104
tert-butyl N-methyl-N-[[1-[(4-methylcyclohexyl)methyl]-5-oxo-4H-pyrazol-3-yl]methyl]carbamate
CID 66665437
1-benzyl-4-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazole-3-carboxylic acid
CID 177335548
1-benzyl-5-methylpyrazole-3-carbohydrazide
CID 26597167
tert-butyl 1-benzyl-6-oxo-4-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 10904586
tert-butyl N-[[4-(1-benzyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methyl]-N-methylcarbamate
CID 11574755
ethyl 5-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazole-3-carboxylate
CID 90351376
1-(1-benzyl-5-methylpyrazol-3-yl)ethanone
CID 91343966
ethyl 5-methyl-2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]pyrazole-3-carboxylate
CID 122692164
ethyl 3-benzyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-5-carboxylate
CID 118048152
ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-phenylmethoxyethyl)pyrazole-3-carboxylate
CID 162349443
1-benzyl-N,5-dimethyl-N-(2-methylphenyl)pyrazole-3-carboxamide
CID 67782203

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;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?
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;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) 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;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.
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;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?
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;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 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.CN(CC1=NN(Cc2ccccc2)C(=O)C1)C(=O)OC(C)(C)C.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;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?
The InChIKey is BOFXLRQYJAFALQ-LMUWIDBCSA-M. The full InChI is InChI=1S/C18H25N3O2.C17H23N3O3.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;1-17(2,3)23-16(22)19(4)12-14-10-15(21)20(18-14)11-13-8-6-5-7-9-13;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;5-9H,10-12H2,1-4H3;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;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?
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 has a molecular weight of 1872.27 g/mol, XLogP of 12.20, 28 rotatable bonds, 3 hydrogen bond donors, and 28 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;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 is sourced from PubChem (CID 157410597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).