lithium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-phenyl-3-prop-1-ynylpyrazole-4-carboxamide;ethyl 3-iodo-1-phenylpyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate;ethyl 1-phenyl-3-prop-1-ynylpyrazole-4-carboxylate;phenylboronic acid;1-phenyl-3-prop-1-ynylpyrazole-4-carboxylic acid;prop-1-yne;hydroxide;hydrate

C78H76BI2LiN12O15 — CID 167658176

IUPAClithium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-phenyl-3-prop-1-ynylpyrazole-4-carboxamide;ethyl 3-iodo-1-phenylpyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate;ethyl 1-phenyl-3-prop-1-ynylpyrazole-4-carboxylate;phenylboronic acid;1-phenyl-3-prop-1-ynylpyrazole-4-carboxylic acid;prop-1-yne;hydroxide;hydrate
SMILESC#CC.CC#Cc1nn(-c2ccccc2)cc1C(=O)NC(Cc1ccccc1)C(=O)C(N)=O.CC#Cc1nn(-c2ccccc2)cc1C(=O)O.CC#Cc1nn(-c2ccccc2)cc1C(=O)OCC.CCOC(=O)c1cn(-c2ccccc2)nc1I.CCOC(=O)c1cn[nH]c1I.O.OB(O)c1ccccc1.[Li+].[OH-]
InChIInChI=1S/C23H20N4O3.C15H14N2O2.C13H10N2O2.C12H11IN2O2.C6H7BO2.C6H7IN2O2.C3H4.Li.2H2O/c1-2-9-19-18(15-27(26-19)17-12-7-4-8-13-17)23(30)25-20(21(28)22(24)29)14-16-10-5-3-6-11-16;1-3-8-14-13(15(18)19-4-2)11-17(16-14)12-9-6-5-7-10-12;1-2-6-12-11(13(16)17)9-15(14-12)10-7-4-3-5-8-10;1-2-17-12(16)10-8-15(14-11(10)13)9-6-4-3-5-7-9;8-7(9)6-4-2-1-3-5-6;1-2-11-6(10)4-3-8-9-5(4)7;1-3-2;;;/h3-8,10-13,15,20H,14H2,1H3,(H2,24,29)(H,25,30);5-7,9-11H,4H2,1-2H3;3-5,7-9H,1H3,(H,16,17);3-8H,2H2,1H3;1-5,8-9H;3H,2H2,1H3,(H,8,9);1H,2H3;;2*1H2/q;;;;;;;+1;;/p-1
InChIKeyIWXWMNNTDMAKBL-UHFFFAOYSA-M
MW1693.10 g/mol
LogP5.85
Rot. Bonds18

About lithium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-phenyl-3-prop-1-ynylpyrazole-4-carboxamide;ethyl 3-iodo-1-phenylpyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate;ethyl 1-phenyl-3-prop-1-ynylpyrazole-4-carboxylate;phenylboronic acid;1-phenyl-3-prop-1-ynylpyrazole-4-carboxylic acid;prop-1-yne;hydroxide;hydrate

lithium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-phenyl-3-prop-1-ynylpyrazole-4-carboxamide;ethyl 3-iodo-1-phenylpyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate;ethyl 1-phenyl-3-prop-1-ynylpyrazole-4-carboxylate;phenylboronic acid;1-phenyl-3-prop-1-ynylpyrazole-4-carboxylic acid;prop-1-yne;hydroxide;hydrate (PubChem CID 167658176) has the molecular formula C78H76BI2LiN12O15 and a molecular weight of 1693.10 g/mol. Its IUPAC name is lithium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-phenyl-3-prop-1-ynylpyrazole-4-carboxamide;ethyl 3-iodo-1-phenylpyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate;ethyl 1-phenyl-3-prop-1-ynylpyrazole-4-carboxylate;phenylboronic acid;1-phenyl-3-prop-1-ynylpyrazole-4-carboxylic acid;prop-1-yne;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-phenyl-3-prop-1-ynylpyrazole-4-carboxamide;ethyl 3-iodo-1-phenylpyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate;ethyl 1-phenyl-3-prop-1-ynylpyrazole-4-carboxylate;phenylboronic acid;1-phenyl-3-prop-1-ynylpyrazole-4-carboxylic acid;prop-1-yne;hydroxide;hydrate
PubChem CID167658176
Molecular FormulaC78H76BI2LiN12O15
Molecular Weight1693.10 g/mol
Exact Mass1692.39
IUPAC Namelithium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-phenyl-3-prop-1-ynylpyrazole-4-carboxamide;ethyl 3-iodo-1-phenylpyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate;ethyl 1-phenyl-3-prop-1-ynylpyrazole-4-carboxylate;phenylboronic acid;1-phenyl-3-prop-1-ynylpyrazole-4-carboxylic acid;prop-1-yne;hydroxide;hydrate
SMILESC#CC.CC#Cc1nn(-c2ccccc2)cc1C(=O)NC(Cc1ccccc1)C(=O)C(N)=O.CC#Cc1nn(-c2ccccc2)cc1C(=O)O.CC#Cc1nn(-c2ccccc2)cc1C(=O)OCC.CCOC(=O)c1cn(-c2ccccc2)nc1I.CCOC(=O)c1cn[nH]c1I.O.OB(O)c1ccccc1.[Li+].[OH-]
InChIInChI=1S/C23H20N4O3.C15H14N2O2.C13H10N2O2.C12H11IN2O2.C6H7BO2.C6H7IN2O2.C3H4.Li.2H2O/c1-2-9-19-18(15-27(26-19)17-12-7-4-8-13-17)23(30)25-20(21(28)22(24)29)14-16-10-5-3-6-11-16;1-3-8-14-13(15(18)19-4-2)11-17(16-14)12-9-6-5-7-10-12;1-2-6-12-11(13(16)17)9-15(14-12)10-7-4-3-5-8-10;1-2-17-12(16)10-8-15(14-11(10)13)9-6-4-3-5-7-9;8-7(9)6-4-2-1-3-5-6;1-2-11-6(10)4-3-8-9-5(4)7;1-3-2;;;/h3-8,10-13,15,20H,14H2,1H3,(H2,24,29)(H,25,30);5-7,9-11H,4H2,1-2H3;3-5,7-9H,1H3,(H,16,17);3-8H,2H2,1H3;1-5,8-9H;3H,2H2,1H3,(H,8,9);1H,2H3;;2*1H2/q;;;;;;;+1;;/p-1
InChIKeyIWXWMNNTDMAKBL-UHFFFAOYSA-M
XLogP5.85
TPSA407.38 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001693.10
LogP ≤ 55.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze lithium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-phenyl-3-prop-1-ynylpyrazole-4-carboxamide;ethyl 3-iodo-1-phenylpyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate;ethyl 1-phenyl-3-prop-1-ynylpyrazole-4-carboxylate;phenylboronic acid;1-phenyl-3-prop-1-ynylpyrazole-4-carboxylic acid;prop-1-yne;hydroxide;hydrate with MolForge

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Launch Full Analysis

Related Compounds

sodium;1-benzyl-4-iodopyrazole;2-[3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoylamino]benzoic acid;ethyl 2-[3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoylamino]benzoate;[4-(3-methoxy-3-oxopropyl)phenyl]boronic acid;methyl 3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoate;2-[3-[4-(1H-pyrazol-4-yl)phenyl]propanoylamino]benzoic acid;hydroxide
CID 159005845
dipotassium;cyclopropylboronic acid;1-cyclopropyl-3-phenylpyrazole-4-carboxylic acid;ethyl 1-cyclopropyl-3-iodopyrazole-4-carboxylate;ethyl 1-(cyclopropylmethyl)-3-iodopyrazole-4-carboxylate;ethyl 1-(cyclopropylmethyl)-3-phenylpyrazole-4-carboxylate;ethyl 1-cyclopropyl-3-phenylpyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate;phenylboronic acid;dihydroxide
CID 159875005
dipotassium;ethyl 1-ethyl-3-phenylpyrazole-4-carboxylate;bis(ethyl 3-iodo-1-propan-2-ylpyrazole-4-carboxylate);ethyl 5-iodo-1H-pyrazole-4-carboxylate;ethyl 3-phenyl-1-propan-2-ylpyrazole-4-carboxylate;1-ethyl-3-phenylpyrazole-4-carboxylic acid;methanol;phenylboronic acid;3-phenyl-1-propan-2-ylpyrazole-4-carboxylic acid;dihydroxide
CID 167625794
3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;bis(carbon dioxide);N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(1R)-1-phenylethyl]pyrazole-4-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(1S)-1-phenylethyl]pyrazole-4-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-phenylethyl)pyrazole-4-carboxamide;3,4-dimethyl-1-(1-phenylethyl)pyrazole;methyl 5-methyl-1H-pyrazole-4-carboxylate;3-methyl-1-(1-phenylethyl)pyrazole;5-methyl-1H-pyrazole-4-carboxylic acid
CID 176534264

Frequently Asked Questions

What is the IUPAC name of lithium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-phenyl-3-prop-1-ynylpyrazole-4-carboxamide;ethyl 3-iodo-1-phenylpyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate;ethyl 1-phenyl-3-prop-1-ynylpyrazole-4-carboxylate;phenylboronic acid;1-phenyl-3-prop-1-ynylpyrazole-4-carboxylic acid;prop-1-yne;hydroxide;hydrate?
The IUPAC name of lithium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-phenyl-3-prop-1-ynylpyrazole-4-carboxamide;ethyl 3-iodo-1-phenylpyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate;ethyl 1-phenyl-3-prop-1-ynylpyrazole-4-carboxylate;phenylboronic acid;1-phenyl-3-prop-1-ynylpyrazole-4-carboxylic acid;prop-1-yne;hydroxide;hydrate (CID 167658176) is lithium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-phenyl-3-prop-1-ynylpyrazole-4-carboxamide;ethyl 3-iodo-1-phenylpyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate;ethyl 1-phenyl-3-prop-1-ynylpyrazole-4-carboxylate;phenylboronic acid;1-phenyl-3-prop-1-ynylpyrazole-4-carboxylic acid;prop-1-yne;hydroxide;hydrate.
What is the SMILES notation for lithium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-phenyl-3-prop-1-ynylpyrazole-4-carboxamide;ethyl 3-iodo-1-phenylpyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate;ethyl 1-phenyl-3-prop-1-ynylpyrazole-4-carboxylate;phenylboronic acid;1-phenyl-3-prop-1-ynylpyrazole-4-carboxylic acid;prop-1-yne;hydroxide;hydrate?
The canonical SMILES for lithium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-phenyl-3-prop-1-ynylpyrazole-4-carboxamide;ethyl 3-iodo-1-phenylpyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate;ethyl 1-phenyl-3-prop-1-ynylpyrazole-4-carboxylate;phenylboronic acid;1-phenyl-3-prop-1-ynylpyrazole-4-carboxylic acid;prop-1-yne;hydroxide;hydrate is C#CC.CC#Cc1nn(-c2ccccc2)cc1C(=O)NC(Cc1ccccc1)C(=O)C(N)=O.CC#Cc1nn(-c2ccccc2)cc1C(=O)O.CC#Cc1nn(-c2ccccc2)cc1C(=O)OCC.CCOC(=O)c1cn(-c2ccccc2)nc1I.CCOC(=O)c1cn[nH]c1I.O.OB(O)c1ccccc1.[Li+].[OH-].
What is the InChIKey of lithium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-phenyl-3-prop-1-ynylpyrazole-4-carboxamide;ethyl 3-iodo-1-phenylpyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate;ethyl 1-phenyl-3-prop-1-ynylpyrazole-4-carboxylate;phenylboronic acid;1-phenyl-3-prop-1-ynylpyrazole-4-carboxylic acid;prop-1-yne;hydroxide;hydrate?
The InChIKey is IWXWMNNTDMAKBL-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H20N4O3.C15H14N2O2.C13H10N2O2.C12H11IN2O2.C6H7BO2.C6H7IN2O2.C3H4.Li.2H2O/c1-2-9-19-18(15-27(26-19)17-12-7-4-8-13-17)23(30)25-20(21(28)22(24)29)14-16-10-5-3-6-11-16;1-3-8-14-13(15(18)19-4-2)11-17(16-14)12-9-6-5-7-10-12;1-2-6-12-11(13(16)17)9-15(14-12)10-7-4-3-5-8-10;1-2-17-12(16)10-8-15(14-11(10)13)9-6-4-3-5-7-9;8-7(9)6-4-2-1-3-5-6;1-2-11-6(10)4-3-8-9-5(4)7;1-3-2;;;/h3-8,10-13,15,20H,14H2,1H3,(H2,24,29)(H,25,30);5-7,9-11H,4H2,1-2H3;3-5,7-9H,1H3,(H,16,17);3-8H,2H2,1H3;1-5,8-9H;3H,2H2,1H3,(H,8,9);1H,2H3;;2*1H2/q;;;;;;;+1;;/p-1.
What are the key properties of lithium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-phenyl-3-prop-1-ynylpyrazole-4-carboxamide;ethyl 3-iodo-1-phenylpyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate;ethyl 1-phenyl-3-prop-1-ynylpyrazole-4-carboxylate;phenylboronic acid;1-phenyl-3-prop-1-ynylpyrazole-4-carboxylic acid;prop-1-yne;hydroxide;hydrate?
lithium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-phenyl-3-prop-1-ynylpyrazole-4-carboxamide;ethyl 3-iodo-1-phenylpyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate;ethyl 1-phenyl-3-prop-1-ynylpyrazole-4-carboxylate;phenylboronic acid;1-phenyl-3-prop-1-ynylpyrazole-4-carboxylic acid;prop-1-yne;hydroxide;hydrate has a molecular weight of 1693.10 g/mol, XLogP of 5.85, 18 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-phenyl-3-prop-1-ynylpyrazole-4-carboxamide;ethyl 3-iodo-1-phenylpyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate;ethyl 1-phenyl-3-prop-1-ynylpyrazole-4-carboxylate;phenylboronic acid;1-phenyl-3-prop-1-ynylpyrazole-4-carboxylic acid;prop-1-yne;hydroxide;hydrate is sourced from PubChem (CID 167658176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).