lithium;5-chloro-1-phenylpyrazole-4-carboxylic acid;ethyl 5-chloro-1-phenylpyrazole-4-carboxylate;hydroxide

C22H19Cl2LiN4O5 — CID 158444999

IUPAClithium;5-chloro-1-phenylpyrazole-4-carboxylic acid;ethyl 5-chloro-1-phenylpyrazole-4-carboxylate;hydroxide
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1Cl.O=C(O)c1cnn(-c2ccccc2)c1Cl.[Li+].[OH-]
InChIInChI=1S/C12H11ClN2O2.C10H7ClN2O2.Li.H2O/c1-2-17-12(16)10-8-14-15(11(10)13)9-6-4-3-5-7-9;11-9-8(10(14)15)6-12-13(9)7-4-2-1-3-5-7;;/h3-8H,2H2,1H3;1-6H,(H,14,15);;1H2/q;;+1;/p-1
InChIKeyHDGYKJRYLRAUMS-UHFFFAOYSA-M
MW497.26 g/mol
LogP1.75
Rot. Bonds5

About lithium;5-chloro-1-phenylpyrazole-4-carboxylic acid;ethyl 5-chloro-1-phenylpyrazole-4-carboxylate;hydroxide

lithium;5-chloro-1-phenylpyrazole-4-carboxylic acid;ethyl 5-chloro-1-phenylpyrazole-4-carboxylate;hydroxide (PubChem CID 158444999) has the molecular formula C22H19Cl2LiN4O5 and a molecular weight of 497.26 g/mol. Its IUPAC name is lithium;5-chloro-1-phenylpyrazole-4-carboxylic acid;ethyl 5-chloro-1-phenylpyrazole-4-carboxylate;hydroxide.

Molecular Properties

Compound Namelithium;5-chloro-1-phenylpyrazole-4-carboxylic acid;ethyl 5-chloro-1-phenylpyrazole-4-carboxylate;hydroxide
PubChem CID158444999
Molecular FormulaC22H19Cl2LiN4O5
Molecular Weight497.26 g/mol
Exact Mass496.09
IUPAC Namelithium;5-chloro-1-phenylpyrazole-4-carboxylic acid;ethyl 5-chloro-1-phenylpyrazole-4-carboxylate;hydroxide
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1Cl.O=C(O)c1cnn(-c2ccccc2)c1Cl.[Li+].[OH-]
InChIInChI=1S/C12H11ClN2O2.C10H7ClN2O2.Li.H2O/c1-2-17-12(16)10-8-14-15(11(10)13)9-6-4-3-5-7-9;11-9-8(10(14)15)6-12-13(9)7-4-2-1-3-5-7;;/h3-8H,2H2,1H3;1-6H,(H,14,15);;1H2/q;;+1;/p-1
InChIKeyHDGYKJRYLRAUMS-UHFFFAOYSA-M
XLogP1.75
TPSA129.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.26
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of lithium;5-chloro-1-phenylpyrazole-4-carboxylic acid;ethyl 5-chloro-1-phenylpyrazole-4-carboxylate;hydroxide?
The IUPAC name of lithium;5-chloro-1-phenylpyrazole-4-carboxylic acid;ethyl 5-chloro-1-phenylpyrazole-4-carboxylate;hydroxide (CID 158444999) is lithium;5-chloro-1-phenylpyrazole-4-carboxylic acid;ethyl 5-chloro-1-phenylpyrazole-4-carboxylate;hydroxide.
What is the SMILES notation for lithium;5-chloro-1-phenylpyrazole-4-carboxylic acid;ethyl 5-chloro-1-phenylpyrazole-4-carboxylate;hydroxide?
The canonical SMILES for lithium;5-chloro-1-phenylpyrazole-4-carboxylic acid;ethyl 5-chloro-1-phenylpyrazole-4-carboxylate;hydroxide is CCOC(=O)c1cnn(-c2ccccc2)c1Cl.O=C(O)c1cnn(-c2ccccc2)c1Cl.[Li+].[OH-].
What is the InChIKey of lithium;5-chloro-1-phenylpyrazole-4-carboxylic acid;ethyl 5-chloro-1-phenylpyrazole-4-carboxylate;hydroxide?
The InChIKey is HDGYKJRYLRAUMS-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11ClN2O2.C10H7ClN2O2.Li.H2O/c1-2-17-12(16)10-8-14-15(11(10)13)9-6-4-3-5-7-9;11-9-8(10(14)15)6-12-13(9)7-4-2-1-3-5-7;;/h3-8H,2H2,1H3;1-6H,(H,14,15);;1H2/q;;+1;/p-1.
What are the key properties of lithium;5-chloro-1-phenylpyrazole-4-carboxylic acid;ethyl 5-chloro-1-phenylpyrazole-4-carboxylate;hydroxide?
lithium;5-chloro-1-phenylpyrazole-4-carboxylic acid;ethyl 5-chloro-1-phenylpyrazole-4-carboxylate;hydroxide has a molecular weight of 497.26 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;5-chloro-1-phenylpyrazole-4-carboxylic acid;ethyl 5-chloro-1-phenylpyrazole-4-carboxylate;hydroxide is sourced from PubChem (CID 158444999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).