methyl 2-[[4-[(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)amino]benzoyl]amino]acetate

C22H21ClN4O4 — CID 55396902

IUPACmethyl 2-[[4-[(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(NC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)cc1
InChIInChI=1S/C22H21ClN4O4/c1-14-19(20(23)27(26-14)13-15-6-4-3-5-7-15)22(30)25-17-10-8-16(9-11-17)21(29)24-12-18(28)31-2/h3-11H,12-13H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyYNHOECLXAGCXFT-UHFFFAOYSA-N
MW440.89 g/mol
LogP3.05
Rot. Bonds7

About methyl 2-[[4-[(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)amino]benzoyl]amino]acetate

methyl 2-[[4-[(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)amino]benzoyl]amino]acetate (PubChem CID 55396902) has the molecular formula C22H21ClN4O4 and a molecular weight of 440.89 g/mol. Its IUPAC name is methyl 2-[[4-[(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)amino]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)amino]benzoyl]amino]acetate
PubChem CID55396902
Molecular FormulaC22H21ClN4O4
Molecular Weight440.89 g/mol
Exact Mass440.13
IUPAC Namemethyl 2-[[4-[(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(NC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)cc1
InChIInChI=1S/C22H21ClN4O4/c1-14-19(20(23)27(26-14)13-15-6-4-3-5-7-15)22(30)25-17-10-8-16(9-11-17)21(29)24-12-18(28)31-2/h3-11H,12-13H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyYNHOECLXAGCXFT-UHFFFAOYSA-N
XLogP3.05
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-[(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)amino]benzoyl]amino]acetate with MolForge

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Related Compounds

1-benzyl-5-chloro-N-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 8893300
1-benzyl-5-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazole-4-carboxamide
CID 7957023
1-benzyl-5-chloro-N-(4-ethoxyphenyl)-3-methylpyrazole-4-carboxamide
CID 2489518
1-benzyl-5-chloro-3-methyl-N-(4-propylphenyl)pyrazole-4-carboxamide
CID 9225352
1-benzyl-5-chloro-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-methylpyrazole-4-carboxamide
CID 32942611
N-[4-(azepan-1-yl)phenyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide
CID 9279016
1-benzyl-5-chloro-N-(4-chloro-3-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 55796545
1-benzyl-5-chloro-N-(3-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 9042502
1-benzyl-N-(4-methoxyphenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 9042189
1-benzyl-5-chloro-N-(2-hydroxyethyl)-3-methylpyrazole-4-carboxamide
CID 78800646
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrazole-4-carboxamide
CID 55812614
5-chloro-N-(4-fluorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 18292119

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)amino]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[4-[(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)amino]benzoyl]amino]acetate (CID 55396902) is methyl 2-[[4-[(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)amino]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-[(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)amino]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-[(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)amino]benzoyl]amino]acetate is COC(=O)CNC(=O)c1ccc(NC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)cc1.
What is the InChIKey of methyl 2-[[4-[(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)amino]benzoyl]amino]acetate?
The InChIKey is YNHOECLXAGCXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O4/c1-14-19(20(23)27(26-14)13-15-6-4-3-5-7-15)22(30)25-17-10-8-16(9-11-17)21(29)24-12-18(28)31-2/h3-11H,12-13H2,1-2H3,(H,24,29)(H,25,30).
What are the key properties of methyl 2-[[4-[(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)amino]benzoyl]amino]acetate?
methyl 2-[[4-[(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)amino]benzoyl]amino]acetate has a molecular weight of 440.89 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)amino]benzoyl]amino]acetate is sourced from PubChem (CID 55396902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).