ethyl 5-[[2-chloro-5-[3-chloro-6-(methoxymethyl)-2-pyridinyl]benzoyl]amino]-1-phenylpyrazole-3-carboxylate

C26H22Cl2N4O4 — CID 118497080

IUPACethyl 5-[[2-chloro-5-[3-chloro-6-(methoxymethyl)-2-pyridinyl]benzoyl]amino]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2cc(-c3nc(COC)ccc3Cl)ccc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C26H22Cl2N4O4/c1-3-36-26(34)22-14-23(32(31-22)18-7-5-4-6-8-18)30-25(33)19-13-16(9-11-20(19)27)24-21(28)12-10-17(29-24)15-35-2/h4-14H,3,15H2,1-2H3,(H,30,33)
InChIKeyWHFODKWYABLLKJ-UHFFFAOYSA-N
MW525.39 g/mol
LogP5.82
Rot. Bonds8

About ethyl 5-[[2-chloro-5-[3-chloro-6-(methoxymethyl)-2-pyridinyl]benzoyl]amino]-1-phenylpyrazole-3-carboxylate

ethyl 5-[[2-chloro-5-[3-chloro-6-(methoxymethyl)-2-pyridinyl]benzoyl]amino]-1-phenylpyrazole-3-carboxylate (PubChem CID 118497080) has the molecular formula C26H22Cl2N4O4 and a molecular weight of 525.39 g/mol. Its IUPAC name is ethyl 5-[[2-chloro-5-[3-chloro-6-(methoxymethyl)-2-pyridinyl]benzoyl]amino]-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-chloro-5-[3-chloro-6-(methoxymethyl)-2-pyridinyl]benzoyl]amino]-1-phenylpyrazole-3-carboxylate
PubChem CID118497080
Molecular FormulaC26H22Cl2N4O4
Molecular Weight525.39 g/mol
Exact Mass524.10
IUPAC Nameethyl 5-[[2-chloro-5-[3-chloro-6-(methoxymethyl)-2-pyridinyl]benzoyl]amino]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2cc(-c3nc(COC)ccc3Cl)ccc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C26H22Cl2N4O4/c1-3-36-26(34)22-14-23(32(31-22)18-7-5-4-6-8-18)30-25(33)19-13-16(9-11-20(19)27)24-21(28)12-10-17(29-24)15-35-2/h4-14H,3,15H2,1-2H3,(H,30,33)
InChIKeyWHFODKWYABLLKJ-UHFFFAOYSA-N
XLogP5.82
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.39
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-[[2-chloro-5-[3-chloro-6-(methoxymethyl)-2-pyridinyl]benzoyl]amino]-1-phenylpyrazole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[[5-(6-amino-3-fluoro-2-pyridinyl)-2-chlorobenzoyl]amino]-1-phenylpyrazole-3-carboxylate
CID 118456247
ethyl 5-[(2-chlorobenzoyl)amino]-1-phenylpyrazole-3-carboxylate
CID 23630616
5-[[5-(6-amino-3,5-difluoro-2-pyridinyl)-2-chlorobenzoyl]amino]-N-(2-methoxyethyl)-1-phenylpyrazole-3-carboxamide
CID 118456281
5-[[2-chloro-5-[3-chloro-6-(methylamino)-2-pyridinyl]benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide
CID 123799011
ethyl 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxylate
CID 118497025
ethyl 5-[[5-(6-amino-2-pyridinyl)-2-chloro-4-fluorobenzoyl]amino]-1-phenylpyrazole-3-carboxylate
CID 118456303
ethyl 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxylate
CID 118497085
5-[[5-(6-amino-3,5-difluoro-2-pyridinyl)-2-chlorobenzoyl]amino]-N-(2-methylpropyl)-1-phenylpyrazole-3-carboxamide
CID 130225333
5-[[5-(6-amino-3-fluoro-2-pyridinyl)-2-chlorobenzoyl]amino]-1-phenylpyrazole-3-carboxamide
CID 118456284
ethyl 5-(benzoylcarbamothioylamino)-1-phenylpyrazole-3-carboxylate
CID 59001357
5-[[5-(6-amino-3,5-difluoro-2-pyridinyl)-2-chlorobenzoyl]amino]-N-(3-hydroxypropyl)-1-phenylpyrazole-3-carboxamide
CID 130200388
[6-[3-[(3-carbamoyl-1-phenylpyrazol-5-yl)carbamoyl]-4-chlorophenyl]-3-chloro-2-pyridinyl]carbamic acid
CID 118456364

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-chloro-5-[3-chloro-6-(methoxymethyl)-2-pyridinyl]benzoyl]amino]-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[[2-chloro-5-[3-chloro-6-(methoxymethyl)-2-pyridinyl]benzoyl]amino]-1-phenylpyrazole-3-carboxylate (CID 118497080) is ethyl 5-[[2-chloro-5-[3-chloro-6-(methoxymethyl)-2-pyridinyl]benzoyl]amino]-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[2-chloro-5-[3-chloro-6-(methoxymethyl)-2-pyridinyl]benzoyl]amino]-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[[2-chloro-5-[3-chloro-6-(methoxymethyl)-2-pyridinyl]benzoyl]amino]-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1cc(NC(=O)c2cc(-c3nc(COC)ccc3Cl)ccc2Cl)n(-c2ccccc2)n1.
What is the InChIKey of ethyl 5-[[2-chloro-5-[3-chloro-6-(methoxymethyl)-2-pyridinyl]benzoyl]amino]-1-phenylpyrazole-3-carboxylate?
The InChIKey is WHFODKWYABLLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N4O4/c1-3-36-26(34)22-14-23(32(31-22)18-7-5-4-6-8-18)30-25(33)19-13-16(9-11-20(19)27)24-21(28)12-10-17(29-24)15-35-2/h4-14H,3,15H2,1-2H3,(H,30,33).
What are the key properties of ethyl 5-[[2-chloro-5-[3-chloro-6-(methoxymethyl)-2-pyridinyl]benzoyl]amino]-1-phenylpyrazole-3-carboxylate?
ethyl 5-[[2-chloro-5-[3-chloro-6-(methoxymethyl)-2-pyridinyl]benzoyl]amino]-1-phenylpyrazole-3-carboxylate has a molecular weight of 525.39 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-chloro-5-[3-chloro-6-(methoxymethyl)-2-pyridinyl]benzoyl]amino]-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 118497080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).