methyl 4-[2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]ethyl]benzoate

C23H24ClN3O3 — CID 46514721

IUPACmethyl 4-[2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCNC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)cc1
InChIInChI=1S/C23H24ClN3O3/c1-15-4-6-18(7-5-15)14-27-21(24)20(16(2)26-27)22(28)25-13-12-17-8-10-19(11-9-17)23(29)30-3/h4-11H,12-14H2,1-3H3,(H,25,28)
InChIKeyPOLCAUCIZHJEOP-UHFFFAOYSA-N
MW425.92 g/mol
LogP3.96
Rot. Bonds7

About methyl 4-[2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]ethyl]benzoate

methyl 4-[2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]ethyl]benzoate (PubChem CID 46514721) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is methyl 4-[2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]ethyl]benzoate
PubChem CID46514721
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Namemethyl 4-[2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCNC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)cc1
InChIInChI=1S/C23H24ClN3O3/c1-15-4-6-18(7-5-15)14-27-21(24)20(16(2)26-27)22(28)25-13-12-17-8-10-19(11-9-17)23(29)30-3/h4-11H,12-14H2,1-3H3,(H,25,28)
InChIKeyPOLCAUCIZHJEOP-UHFFFAOYSA-N
XLogP3.96
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]ethyl]benzoate with MolForge

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Related Compounds

5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(3-phenylpropyl)pyrazole-4-carboxamide
CID 27647040
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[2-(2-methylpropanoylamino)ethyl]pyrazole-4-carboxamide
CID 31365143
5-chloro-N-(3-hydroxybutyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 111429075
5-chloro-N-[(4-chlorophenyl)methyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 26911967
5-chloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 24517041
5-chloro-N-[2-(4-fluorophenoxy)ethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 37363146
methyl 4-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]benzoate
CID 9068802
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
CID 26445004
5-chloro-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 46551079
methyl 2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]thiophene-3-carboxylate
CID 55811820
methyl 3-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]thiophene-2-carboxylate
CID 55413297
5-chloro-3-methyl-N-[(2-methylphenyl)methyl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 26313221

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]ethyl]benzoate (CID 46514721) is methyl 4-[2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc(CCNC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)cc1.
What is the InChIKey of methyl 4-[2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]ethyl]benzoate?
The InChIKey is POLCAUCIZHJEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c1-15-4-6-18(7-5-15)14-27-21(24)20(16(2)26-27)22(28)25-13-12-17-8-10-19(11-9-17)23(29)30-3/h4-11H,12-14H2,1-3H3,(H,25,28).
What are the key properties of methyl 4-[2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]ethyl]benzoate?
methyl 4-[2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]ethyl]benzoate has a molecular weight of 425.92 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 46514721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).