lithium;2-[3-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylic acid;ethyl 2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxylate;ethyl carbonochloridate;ethyl 2-[3-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylate;hydroxide;hydrochloride

C49H62Cl2LiN9O13 — CID 158396024

IUPAClithium;2-[3-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylic acid;ethyl 2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxylate;ethyl carbonochloridate;ethyl 2-[3-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylate;hydroxide;hydrochloride
SMILESCCOC(=O)Cl.CCOC(=O)NCc1cccc(-n2nc(C)cc2C(=O)O)c1.CCOC(=O)NCc1cccc(-n2nc(C)cc2C(=O)OCC)c1.CCOC(=O)c1cc(C)nn1-c1cccc(CN)c1.Cl.[Li+].[OH-]
InChIInChI=1S/C17H21N3O4.C15H17N3O4.C14H17N3O2.C3H5ClO2.ClH.Li.H2O/c1-4-23-16(21)15-9-12(3)19-20(15)14-8-6-7-13(10-14)11-18-17(22)24-5-2;1-3-22-15(21)16-9-11-5-4-6-12(8-11)18-13(14(19)20)7-10(2)17-18;1-3-19-14(18)13-7-10(2)16-17(13)12-6-4-5-11(8-12)9-15;1-2-6-3(4)5;;;/h6-10H,4-5,11H2,1-3H3,(H,18,22);4-8H,3,9H2,1-2H3,(H,16,21)(H,19,20);4-8H,3,9,15H2,1-2H3;2H2,1H3;1H;;1H2/q;;;;;+1;/p-1
InChIKeyQKIDVZMOFMRXRG-UHFFFAOYSA-M
MW1062.93 g/mol
LogP5.18
Rot. Bonds16

About lithium;2-[3-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylic acid;ethyl 2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxylate;ethyl carbonochloridate;ethyl 2-[3-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylate;hydroxide;hydrochloride

lithium;2-[3-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylic acid;ethyl 2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxylate;ethyl carbonochloridate;ethyl 2-[3-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylate;hydroxide;hydrochloride (PubChem CID 158396024) has the molecular formula C49H62Cl2LiN9O13 and a molecular weight of 1062.93 g/mol. Its IUPAC name is lithium;2-[3-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylic acid;ethyl 2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxylate;ethyl carbonochloridate;ethyl 2-[3-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylate;hydroxide;hydrochloride.

Molecular Properties

Compound Namelithium;2-[3-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylic acid;ethyl 2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxylate;ethyl carbonochloridate;ethyl 2-[3-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylate;hydroxide;hydrochloride
PubChem CID158396024
Molecular FormulaC49H62Cl2LiN9O13
Molecular Weight1062.93 g/mol
Exact Mass1061.40
IUPAC Namelithium;2-[3-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylic acid;ethyl 2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxylate;ethyl carbonochloridate;ethyl 2-[3-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylate;hydroxide;hydrochloride
SMILESCCOC(=O)Cl.CCOC(=O)NCc1cccc(-n2nc(C)cc2C(=O)O)c1.CCOC(=O)NCc1cccc(-n2nc(C)cc2C(=O)OCC)c1.CCOC(=O)c1cc(C)nn1-c1cccc(CN)c1.Cl.[Li+].[OH-]
InChIInChI=1S/C17H21N3O4.C15H17N3O4.C14H17N3O2.C3H5ClO2.ClH.Li.H2O/c1-4-23-16(21)15-9-12(3)19-20(15)14-8-6-7-13(10-14)11-18-17(22)24-5-2;1-3-22-15(21)16-9-11-5-4-6-12(8-11)18-13(14(19)20)7-10(2)17-18;1-3-19-14(18)13-7-10(2)16-17(13)12-6-4-5-11(8-12)9-15;1-2-6-3(4)5;;;/h6-10H,4-5,11H2,1-3H3,(H,18,22);4-8H,3,9H2,1-2H3,(H,16,21)(H,19,20);4-8H,3,9,15H2,1-2H3;2H2,1H3;1H;;1H2/q;;;;;+1;/p-1
InChIKeyQKIDVZMOFMRXRG-UHFFFAOYSA-M
XLogP5.18
TPSA302.34 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001062.93
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze lithium;2-[3-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylic acid;ethyl 2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxylate;ethyl carbonochloridate;ethyl 2-[3-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylate;hydroxide;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of lithium;2-[3-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylic acid;ethyl 2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxylate;ethyl carbonochloridate;ethyl 2-[3-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylate;hydroxide;hydrochloride?
The IUPAC name of lithium;2-[3-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylic acid;ethyl 2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxylate;ethyl carbonochloridate;ethyl 2-[3-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylate;hydroxide;hydrochloride (CID 158396024) is lithium;2-[3-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylic acid;ethyl 2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxylate;ethyl carbonochloridate;ethyl 2-[3-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylate;hydroxide;hydrochloride.
What is the SMILES notation for lithium;2-[3-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylic acid;ethyl 2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxylate;ethyl carbonochloridate;ethyl 2-[3-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylate;hydroxide;hydrochloride?
The canonical SMILES for lithium;2-[3-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylic acid;ethyl 2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxylate;ethyl carbonochloridate;ethyl 2-[3-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylate;hydroxide;hydrochloride is CCOC(=O)Cl.CCOC(=O)NCc1cccc(-n2nc(C)cc2C(=O)O)c1.CCOC(=O)NCc1cccc(-n2nc(C)cc2C(=O)OCC)c1.CCOC(=O)c1cc(C)nn1-c1cccc(CN)c1.Cl.[Li+].[OH-].
What is the InChIKey of lithium;2-[3-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylic acid;ethyl 2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxylate;ethyl carbonochloridate;ethyl 2-[3-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylate;hydroxide;hydrochloride?
The InChIKey is QKIDVZMOFMRXRG-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H21N3O4.C15H17N3O4.C14H17N3O2.C3H5ClO2.ClH.Li.H2O/c1-4-23-16(21)15-9-12(3)19-20(15)14-8-6-7-13(10-14)11-18-17(22)24-5-2;1-3-22-15(21)16-9-11-5-4-6-12(8-11)18-13(14(19)20)7-10(2)17-18;1-3-19-14(18)13-7-10(2)16-17(13)12-6-4-5-11(8-12)9-15;1-2-6-3(4)5;;;/h6-10H,4-5,11H2,1-3H3,(H,18,22);4-8H,3,9H2,1-2H3,(H,16,21)(H,19,20);4-8H,3,9,15H2,1-2H3;2H2,1H3;1H;;1H2/q;;;;;+1;/p-1.
What are the key properties of lithium;2-[3-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylic acid;ethyl 2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxylate;ethyl carbonochloridate;ethyl 2-[3-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylate;hydroxide;hydrochloride?
lithium;2-[3-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylic acid;ethyl 2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxylate;ethyl carbonochloridate;ethyl 2-[3-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylate;hydroxide;hydrochloride has a molecular weight of 1062.93 g/mol, XLogP of 5.18, 16 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-[3-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylic acid;ethyl 2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxylate;ethyl carbonochloridate;ethyl 2-[3-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylate;hydroxide;hydrochloride is sourced from PubChem (CID 158396024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).