lithium;1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxamide;4-bromo-3-fluoropyridine;ethyl (2Z)-2-chloro-2-hydroxyiminoacetate;ethyl 5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxylate;4-ethynyl-3-fluoropyridine;ethynyl(trimethyl)silane;2-(3-fluoro-4-pyridinyl)ethynyl-trimethylsilane;5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxylic acid;hydroxide;hydrate;hydrochloride

C80H78BrCl2F6LiN16O13Si2 — CID 172943576

IUPAClithium;1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxamide;4-bromo-3-fluoropyridine;ethyl (2Z)-2-chloro-2-hydroxyiminoacetate;ethyl 5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxylate;4-ethynyl-3-fluoropyridine;ethynyl(trimethyl)silane;2-(3-fluoro-4-pyridinyl)ethynyl-trimethylsilane;5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxylic acid;hydroxide;hydrate;hydrochloride
SMILESC#C[Si](C)(C)C.C#Cc1ccncc1F.CCOC(=O)/C(Cl)=N/O.CCOC(=O)c1cc(-c2ccncc2F)on1.C[Si](C)(C)C#Cc1ccncc1F.Cl.Fc1cnccc1Br.Nc1cnn(Cc2ccccc2)c1.O.O=C(Nc1cnn(Cc2ccccc2)c1)c1cc(-c2ccncc2F)on1.O=C(O)c1cc(-c2ccncc2F)on1.[Li+].[OH-]
InChIInChI=1S/C19H14FN5O2.C11H9FN2O3.C10H12FNSi.C10H11N3.C9H5FN2O3.C7H4FN.C5H3BrFN.C5H10Si.C4H6ClNO3.ClH.Li.2H2O/c20-16-10-21-7-6-15(16)18-8-17(24-27-18)19(26)23-14-9-22-25(12-14)11-13-4-2-1-3-5-13;1-2-16-11(15)9-5-10(17-14-9)7-3-4-13-6-8(7)12;1-13(2,3)7-5-9-4-6-12-8-10(9)11;11-10-6-12-13(8-10)7-9-4-2-1-3-5-9;10-6-4-11-2-1-5(6)8-3-7(9(13)14)12-15-8;1-2-6-3-4-9-5-7(6)8;6-4-1-2-8-3-5(4)7;1-5-6(2,3)4;1-2-9-4(7)3(5)6-8;;;;/h1-10,12H,11H2,(H,23,26);3-6H,2H2,1H3;4,6,8H,1-3H3;1-6,8H,7,11H2;1-4H,(H,13,14);1,3-5H;1-3H;1H,2-4H3;8H,2H2,1H3;1H;;2*1H2/q;;;;;;;;;;+1;;/p-1/b;;;;;;;;6-3-;;;;
InChIKeyMPKDPCAHSFSKBY-UYOIHJLNSA-M
MW1799.51 g/mol
LogP12.64
Rot. Bonds14

About lithium;1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxamide;4-bromo-3-fluoropyridine;ethyl (2Z)-2-chloro-2-hydroxyiminoacetate;ethyl 5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxylate;4-ethynyl-3-fluoropyridine;ethynyl(trimethyl)silane;2-(3-fluoro-4-pyridinyl)ethynyl-trimethylsilane;5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxylic acid;hydroxide;hydrate;hydrochloride

lithium;1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxamide;4-bromo-3-fluoropyridine;ethyl (2Z)-2-chloro-2-hydroxyiminoacetate;ethyl 5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxylate;4-ethynyl-3-fluoropyridine;ethynyl(trimethyl)silane;2-(3-fluoro-4-pyridinyl)ethynyl-trimethylsilane;5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxylic acid;hydroxide;hydrate;hydrochloride (PubChem CID 172943576) has the molecular formula C80H78BrCl2F6LiN16O13Si2 and a molecular weight of 1799.51 g/mol. Its IUPAC name is lithium;1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxamide;4-bromo-3-fluoropyridine;ethyl (2Z)-2-chloro-2-hydroxyiminoacetate;ethyl 5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxylate;4-ethynyl-3-fluoropyridine;ethynyl(trimethyl)silane;2-(3-fluoro-4-pyridinyl)ethynyl-trimethylsilane;5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxylic acid;hydroxide;hydrate;hydrochloride.

Molecular Properties

Compound Namelithium;1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxamide;4-bromo-3-fluoropyridine;ethyl (2Z)-2-chloro-2-hydroxyiminoacetate;ethyl 5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxylate;4-ethynyl-3-fluoropyridine;ethynyl(trimethyl)silane;2-(3-fluoro-4-pyridinyl)ethynyl-trimethylsilane;5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxylic acid;hydroxide;hydrate;hydrochloride
PubChem CID172943576
Molecular FormulaC80H78BrCl2F6LiN16O13Si2
Molecular Weight1799.51 g/mol
Exact Mass1796.41
IUPAC Namelithium;1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxamide;4-bromo-3-fluoropyridine;ethyl (2Z)-2-chloro-2-hydroxyiminoacetate;ethyl 5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxylate;4-ethynyl-3-fluoropyridine;ethynyl(trimethyl)silane;2-(3-fluoro-4-pyridinyl)ethynyl-trimethylsilane;5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxylic acid;hydroxide;hydrate;hydrochloride
SMILESC#C[Si](C)(C)C.C#Cc1ccncc1F.CCOC(=O)/C(Cl)=N/O.CCOC(=O)c1cc(-c2ccncc2F)on1.C[Si](C)(C)C#Cc1ccncc1F.Cl.Fc1cnccc1Br.Nc1cnn(Cc2ccccc2)c1.O.O=C(Nc1cnn(Cc2ccccc2)c1)c1cc(-c2ccncc2F)on1.O=C(O)c1cc(-c2ccncc2F)on1.[Li+].[OH-]
InChIInChI=1S/C19H14FN5O2.C11H9FN2O3.C10H12FNSi.C10H11N3.C9H5FN2O3.C7H4FN.C5H3BrFN.C5H10Si.C4H6ClNO3.ClH.Li.2H2O/c20-16-10-21-7-6-15(16)18-8-17(24-27-18)19(26)23-14-9-22-25(12-14)11-13-4-2-1-3-5-13;1-2-16-11(15)9-5-10(17-14-9)7-3-4-13-6-8(7)12;1-13(2,3)7-5-9-4-6-12-8-10(9)11;11-10-6-12-13(8-10)7-9-4-2-1-3-5-9;10-6-4-11-2-1-5(6)8-3-7(9(13)14)12-15-8;1-2-6-3-4-9-5-7(6)8;6-4-1-2-8-3-5(4)7;1-5-6(2,3)4;1-2-9-4(7)3(5)6-8;;;;/h1-10,12H,11H2,(H,23,26);3-6H,2H2,1H3;4,6,8H,1-3H3;1-6,8H,7,11H2;1-4H,(H,13,14);1,3-5H;1-3H;1H,2-4H3;8H,2H2,1H3;1H;;2*1H2/q;;;;;;;;;;+1;;/p-1/b;;;;;;;;6-3-;;;;
InChIKeyMPKDPCAHSFSKBY-UYOIHJLNSA-M
XLogP12.64
TPSA430.18 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds14
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001799.51
LogP ≤ 512.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze lithium;1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxamide;4-bromo-3-fluoropyridine;ethyl (2Z)-2-chloro-2-hydroxyiminoacetate;ethyl 5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxylate;4-ethynyl-3-fluoropyridine;ethynyl(trimethyl)silane;2-(3-fluoro-4-pyridinyl)ethynyl-trimethylsilane;5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxylic acid;hydroxide;hydrate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

lithium;ethyl 5-bromo-1,2-oxazole-3-carboxylate;ethyl 5-prop-1-en-2-yl-1,2-oxazole-3-carboxylate;methane;5-propan-2-yl-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;5-prop-1-en-2-yl-1,2-oxazole-3-carboxylic acid;5-prop-1-en-2-yl-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane;3-[[4-(trifluoromethyl)-3-pyridinyl]methylimino]prop-1-ene-1,2-diamine;hydroxide
CID 157387054
4-aminochloranuidyl-1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazole;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(3-chloro-2-pyridinyl)-1,2-oxazole-3-carboxamide;2-bromo-3-chloropyridine;5-(3-chloro-2-pyridinyl)-1,2-oxazole-3-carboxylic acid;ethyl (2Z)-2-chloro-2-hydroxyiminoacetate;ethyl 5-(3-chloro-2-pyridinyl)-1,2-oxazole-3-carboxylate;ethyl 5-methyl-1,2-oxazole-3-carboxylate;tributyl(ethynyl)stannane
CID 172919252
CID 172952187
CID 172952187

Frequently Asked Questions

What is the IUPAC name of lithium;1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxamide;4-bromo-3-fluoropyridine;ethyl (2Z)-2-chloro-2-hydroxyiminoacetate;ethyl 5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxylate;4-ethynyl-3-fluoropyridine;ethynyl(trimethyl)silane;2-(3-fluoro-4-pyridinyl)ethynyl-trimethylsilane;5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxylic acid;hydroxide;hydrate;hydrochloride?
The IUPAC name of lithium;1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxamide;4-bromo-3-fluoropyridine;ethyl (2Z)-2-chloro-2-hydroxyiminoacetate;ethyl 5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxylate;4-ethynyl-3-fluoropyridine;ethynyl(trimethyl)silane;2-(3-fluoro-4-pyridinyl)ethynyl-trimethylsilane;5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxylic acid;hydroxide;hydrate;hydrochloride (CID 172943576) is lithium;1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxamide;4-bromo-3-fluoropyridine;ethyl (2Z)-2-chloro-2-hydroxyiminoacetate;ethyl 5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxylate;4-ethynyl-3-fluoropyridine;ethynyl(trimethyl)silane;2-(3-fluoro-4-pyridinyl)ethynyl-trimethylsilane;5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxylic acid;hydroxide;hydrate;hydrochloride.
What is the SMILES notation for lithium;1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxamide;4-bromo-3-fluoropyridine;ethyl (2Z)-2-chloro-2-hydroxyiminoacetate;ethyl 5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxylate;4-ethynyl-3-fluoropyridine;ethynyl(trimethyl)silane;2-(3-fluoro-4-pyridinyl)ethynyl-trimethylsilane;5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxylic acid;hydroxide;hydrate;hydrochloride?
The canonical SMILES for lithium;1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxamide;4-bromo-3-fluoropyridine;ethyl (2Z)-2-chloro-2-hydroxyiminoacetate;ethyl 5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxylate;4-ethynyl-3-fluoropyridine;ethynyl(trimethyl)silane;2-(3-fluoro-4-pyridinyl)ethynyl-trimethylsilane;5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxylic acid;hydroxide;hydrate;hydrochloride is C#C[Si](C)(C)C.C#Cc1ccncc1F.CCOC(=O)/C(Cl)=N/O.CCOC(=O)c1cc(-c2ccncc2F)on1.C[Si](C)(C)C#Cc1ccncc1F.Cl.Fc1cnccc1Br.Nc1cnn(Cc2ccccc2)c1.O.O=C(Nc1cnn(Cc2ccccc2)c1)c1cc(-c2ccncc2F)on1.O=C(O)c1cc(-c2ccncc2F)on1.[Li+].[OH-].
What is the InChIKey of lithium;1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxamide;4-bromo-3-fluoropyridine;ethyl (2Z)-2-chloro-2-hydroxyiminoacetate;ethyl 5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxylate;4-ethynyl-3-fluoropyridine;ethynyl(trimethyl)silane;2-(3-fluoro-4-pyridinyl)ethynyl-trimethylsilane;5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxylic acid;hydroxide;hydrate;hydrochloride?
The InChIKey is MPKDPCAHSFSKBY-UYOIHJLNSA-M. The full InChI is InChI=1S/C19H14FN5O2.C11H9FN2O3.C10H12FNSi.C10H11N3.C9H5FN2O3.C7H4FN.C5H3BrFN.C5H10Si.C4H6ClNO3.ClH.Li.2H2O/c20-16-10-21-7-6-15(16)18-8-17(24-27-18)19(26)23-14-9-22-25(12-14)11-13-4-2-1-3-5-13;1-2-16-11(15)9-5-10(17-14-9)7-3-4-13-6-8(7)12;1-13(2,3)7-5-9-4-6-12-8-10(9)11;11-10-6-12-13(8-10)7-9-4-2-1-3-5-9;10-6-4-11-2-1-5(6)8-3-7(9(13)14)12-15-8;1-2-6-3-4-9-5-7(6)8;6-4-1-2-8-3-5(4)7;1-5-6(2,3)4;1-2-9-4(7)3(5)6-8;;;;/h1-10,12H,11H2,(H,23,26);3-6H,2H2,1H3;4,6,8H,1-3H3;1-6,8H,7,11H2;1-4H,(H,13,14);1,3-5H;1-3H;1H,2-4H3;8H,2H2,1H3;1H;;2*1H2/q;;;;;;;;;;+1;;/p-1/b;;;;;;;;6-3-;;;;.
What are the key properties of lithium;1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxamide;4-bromo-3-fluoropyridine;ethyl (2Z)-2-chloro-2-hydroxyiminoacetate;ethyl 5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxylate;4-ethynyl-3-fluoropyridine;ethynyl(trimethyl)silane;2-(3-fluoro-4-pyridinyl)ethynyl-trimethylsilane;5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxylic acid;hydroxide;hydrate;hydrochloride?
lithium;1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxamide;4-bromo-3-fluoropyridine;ethyl (2Z)-2-chloro-2-hydroxyiminoacetate;ethyl 5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxylate;4-ethynyl-3-fluoropyridine;ethynyl(trimethyl)silane;2-(3-fluoro-4-pyridinyl)ethynyl-trimethylsilane;5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxylic acid;hydroxide;hydrate;hydrochloride has a molecular weight of 1799.51 g/mol, XLogP of 12.64, 14 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxamide;4-bromo-3-fluoropyridine;ethyl (2Z)-2-chloro-2-hydroxyiminoacetate;ethyl 5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxylate;4-ethynyl-3-fluoropyridine;ethynyl(trimethyl)silane;2-(3-fluoro-4-pyridinyl)ethynyl-trimethylsilane;5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxylic acid;hydroxide;hydrate;hydrochloride is sourced from PubChem (CID 172943576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).