1-benzyl-5-chloro-N-[3-(2-ethoxyethoxymethyl)phenyl]-3-methylpyrazole-4-carboxamide

C23H26ClN3O3 — CID 55806857

IUPAC1-benzyl-5-chloro-N-[3-(2-ethoxyethoxymethyl)phenyl]-3-methylpyrazole-4-carboxamide
SMILESCCOCCOCc1cccc(NC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)c1
InChIInChI=1S/C23H26ClN3O3/c1-3-29-12-13-30-16-19-10-7-11-20(14-19)25-23(28)21-17(2)26-27(22(21)24)15-18-8-5-4-6-9-18/h4-11,14H,3,12-13,15-16H2,1-2H3,(H,25,28)
InChIKeyHGFQPMLOCFHIEL-UHFFFAOYSA-N
MW427.93 g/mol
LogP4.70
Rot. Bonds10

About 1-benzyl-5-chloro-N-[3-(2-ethoxyethoxymethyl)phenyl]-3-methylpyrazole-4-carboxamide

1-benzyl-5-chloro-N-[3-(2-ethoxyethoxymethyl)phenyl]-3-methylpyrazole-4-carboxamide (PubChem CID 55806857) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is 1-benzyl-5-chloro-N-[3-(2-ethoxyethoxymethyl)phenyl]-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-5-chloro-N-[3-(2-ethoxyethoxymethyl)phenyl]-3-methylpyrazole-4-carboxamide
PubChem CID55806857
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC Name1-benzyl-5-chloro-N-[3-(2-ethoxyethoxymethyl)phenyl]-3-methylpyrazole-4-carboxamide
SMILESCCOCCOCc1cccc(NC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)c1
InChIInChI=1S/C23H26ClN3O3/c1-3-29-12-13-30-16-19-10-7-11-20(14-19)25-23(28)21-17(2)26-27(22(21)24)15-18-8-5-4-6-9-18/h4-11,14H,3,12-13,15-16H2,1-2H3,(H,25,28)
InChIKeyHGFQPMLOCFHIEL-UHFFFAOYSA-N
XLogP4.70
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-5-chloro-N-(3-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 9042502
N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide
CID 34333420
1-benzyl-5-chloro-N-(4-ethoxyphenyl)-3-methylpyrazole-4-carboxamide
CID 2489518
1-benzyl-5-chloro-N-(4-chloro-3-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 55796545
1-benzyl-5-chloro-3-methyl-N-(4-propylphenyl)pyrazole-4-carboxamide
CID 9225352
1-benzyl-5-chloro-N-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 8893300
1-[[3-[(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)amino]phenyl]methyl]piperidine-4-carboxamide
CID 55768096
1-benzyl-5-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazole-4-carboxamide
CID 7957023
5-chloro-3-methyl-N-[3-(methylsulfonylmethyl)phenyl]-1-phenylpyrazole-4-carboxamide
CID 60605483
1-benzyl-5-chloro-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-methylpyrazole-4-carboxamide
CID 32942611
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(3-methylsulfanylphenyl)pyrazole-4-carboxamide
CID 29201762
5-chloro-3-methyl-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 60535824

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-N-[3-(2-ethoxyethoxymethyl)phenyl]-3-methylpyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-5-chloro-N-[3-(2-ethoxyethoxymethyl)phenyl]-3-methylpyrazole-4-carboxamide (CID 55806857) is 1-benzyl-5-chloro-N-[3-(2-ethoxyethoxymethyl)phenyl]-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-5-chloro-N-[3-(2-ethoxyethoxymethyl)phenyl]-3-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-5-chloro-N-[3-(2-ethoxyethoxymethyl)phenyl]-3-methylpyrazole-4-carboxamide is CCOCCOCc1cccc(NC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)c1.
What is the InChIKey of 1-benzyl-5-chloro-N-[3-(2-ethoxyethoxymethyl)phenyl]-3-methylpyrazole-4-carboxamide?
The InChIKey is HGFQPMLOCFHIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3/c1-3-29-12-13-30-16-19-10-7-11-20(14-19)25-23(28)21-17(2)26-27(22(21)24)15-18-8-5-4-6-9-18/h4-11,14H,3,12-13,15-16H2,1-2H3,(H,25,28).
What are the key properties of 1-benzyl-5-chloro-N-[3-(2-ethoxyethoxymethyl)phenyl]-3-methylpyrazole-4-carboxamide?
1-benzyl-5-chloro-N-[3-(2-ethoxyethoxymethyl)phenyl]-3-methylpyrazole-4-carboxamide has a molecular weight of 427.93 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-N-[3-(2-ethoxyethoxymethyl)phenyl]-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 55806857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).