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

C103H115ClN11NaO17 — CID 176532607

IUPACsodium;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
SMILESCCCc1cc(OCc2ccccc2)n(Cc2ccccc2)n1.CCOC(=O)/C=C(\[O-])CC.CCOC(=O)c1cc(=O)n(Cc2ccccc2)[nH]1.CCOC(=O)c1cc(OCc2ccccc2)n(Cc2ccccc2)n1.CN(Cc1cc(OCc2ccccc2)n(Cc2ccccc2)n1)C(=O)OC(C)(C)C.Cl.O=C=O.OCc1cc(OCc2ccccc2)n(Cc2ccccc2)n1.[Na+]
InChIInChI=1S/C24H29N3O3.C20H20N2O3.C20H22N2O.C18H18N2O2.C13H14N2O3.C7H12O3.CO2.ClH.Na/c1-24(2,3)30-23(28)26(4)17-21-15-22(29-18-20-13-9-6-10-14-20)27(25-21)16-19-11-7-5-8-12-19;1-2-24-20(23)18-13-19(25-15-17-11-7-4-8-12-17)22(21-18)14-16-9-5-3-6-10-16;1-2-9-19-14-20(23-16-18-12-7-4-8-13-18)22(21-19)15-17-10-5-3-6-11-17;21-13-17-11-18(22-14-16-9-5-2-6-10-16)20(19-17)12-15-7-3-1-4-8-15;1-2-18-13(17)11-8-12(16)15(14-11)9-10-6-4-3-5-7-10;1-3-6(8)5-7(9)10-4-2;2-1-3;;/h5-15H,16-18H2,1-4H3;3-13H,2,14-15H2,1H3;3-8,10-14H,2,9,15-16H2,1H3;1-11,21H,12-14H2;3-8,14H,2,9H2,1H3;5,8H,3-4H2,1-2H3;;1H;/q;;;;;;;;+1/p-1/b;;;;;6-5-;;;
InChIKeyWASSBIHENXRTBU-CISUXHIGSA-M
MW1837.56 g/mol
LogP14.48
Rot. Bonds34

About 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

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 (PubChem CID 176532607) has the molecular formula C103H115ClN11NaO17 and a molecular weight of 1837.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;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
PubChem CID176532607
Molecular FormulaC103H115ClN11NaO17
Molecular Weight1837.56 g/mol
Exact Mass1835.81
IUPAC Namesodium;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
SMILESCCCc1cc(OCc2ccccc2)n(Cc2ccccc2)n1.CCOC(=O)/C=C(\[O-])CC.CCOC(=O)c1cc(=O)n(Cc2ccccc2)[nH]1.CCOC(=O)c1cc(OCc2ccccc2)n(Cc2ccccc2)n1.CN(Cc1cc(OCc2ccccc2)n(Cc2ccccc2)n1)C(=O)OC(C)(C)C.Cl.O=C=O.OCc1cc(OCc2ccccc2)n(Cc2ccccc2)n1.[Na+]
InChIInChI=1S/C24H29N3O3.C20H20N2O3.C20H22N2O.C18H18N2O2.C13H14N2O3.C7H12O3.CO2.ClH.Na/c1-24(2,3)30-23(28)26(4)17-21-15-22(29-18-20-13-9-6-10-14-20)27(25-21)16-19-11-7-5-8-12-19;1-2-24-20(23)18-13-19(25-15-17-11-7-4-8-12-17)22(21-18)14-16-9-5-3-6-10-16;1-2-9-19-14-20(23-16-18-12-7-4-8-13-18)22(21-19)15-17-10-5-3-6-11-17;21-13-17-11-18(22-14-16-9-5-2-6-10-16)20(19-17)12-15-7-3-1-4-8-15;1-2-18-13(17)11-8-12(16)15(14-11)9-10-6-4-3-5-7-10;1-3-6(8)5-7(9)10-4-2;2-1-3;;/h5-15H,16-18H2,1-4H3;3-13H,2,14-15H2,1H3;3-8,10-14H,2,9,15-16H2,1H3;1-11,21H,12-14H2;3-8,14H,2,9H2,1H3;5,8H,3-4H2,1-2H3;;1H;/q;;;;;;;;+1/p-1/b;;;;;6-5-;;;
InChIKeyWASSBIHENXRTBU-CISUXHIGSA-M
XLogP14.48
TPSA331.86 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds34
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001837.56
LogP ≤ 514.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1cc(OCc2ccccc2)n(Cc2ccccc2)n1.CCOC(=O)/C=C(\[O-])CC.CCOC(=O)c1cc(=O)n(Cc2ccccc2)[nH]1.CCOC(=O)c1cc(OCc2ccccc2)n(Cc2ccccc2)n1.CN(Cc1cc(OCc2ccccc2)n(Cc2ccccc2)n1)C(=O)OC(C)(C)C.Cl.O=C=O.OCc1cc(OCc2ccccc2)n(Cc2ccccc2)n1.[Na+].
What is the InChIKey of 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?
The InChIKey is WASSBIHENXRTBU-CISUXHIGSA-M. The full InChI is InChI=1S/C24H29N3O3.C20H20N2O3.C20H22N2O.C18H18N2O2.C13H14N2O3.C7H12O3.CO2.ClH.Na/c1-24(2,3)30-23(28)26(4)17-21-15-22(29-18-20-13-9-6-10-14-20)27(25-21)16-19-11-7-5-8-12-19;1-2-24-20(23)18-13-19(25-15-17-11-7-4-8-12-17)22(21-18)14-16-9-5-3-6-10-16;1-2-9-19-14-20(23-16-18-12-7-4-8-13-18)22(21-19)15-17-10-5-3-6-11-17;21-13-17-11-18(22-14-16-9-5-2-6-10-16)20(19-17)12-15-7-3-1-4-8-15;1-2-18-13(17)11-8-12(16)15(14-11)9-10-6-4-3-5-7-10;1-3-6(8)5-7(9)10-4-2;2-1-3;;/h5-15H,16-18H2,1-4H3;3-13H,2,14-15H2,1H3;3-8,10-14H,2,9,15-16H2,1H3;1-11,21H,12-14H2;3-8,14H,2,9H2,1H3;5,8H,3-4H2,1-2H3;;1H;/q;;;;;;;;+1/p-1/b;;;;;6-5-;;;.
What are the key properties of 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?
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 has a molecular weight of 1837.56 g/mol, XLogP of 14.48, 34 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176532607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).