N-acetyl-4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1,3-dimethylpyrazole-5-carboxamide

C21H28ClN3O4 — CID 18947084

IUPACN-acetyl-4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1,3-dimethylpyrazole-5-carboxamide
SMILESCCOCCc1ccc(OCCN(C(C)=O)C(=O)c2c(Cl)c(C)nn2C)c(C)c1
InChIInChI=1S/C21H28ClN3O4/c1-6-28-11-9-17-7-8-18(14(2)13-17)29-12-10-25(16(4)26)21(27)20-19(22)15(3)23-24(20)5/h7-8,13H,6,9-12H2,1-5H3
InChIKeyYORXEZYMEHIVSM-UHFFFAOYSA-N
MW421.93 g/mol
LogP3.34
Rot. Bonds9

About N-acetyl-4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1,3-dimethylpyrazole-5-carboxamide

N-acetyl-4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 18947084) has the molecular formula C21H28ClN3O4 and a molecular weight of 421.93 g/mol. Its IUPAC name is N-acetyl-4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1,3-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-acetyl-4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1,3-dimethylpyrazole-5-carboxamide
PubChem CID18947084
Molecular FormulaC21H28ClN3O4
Molecular Weight421.93 g/mol
Exact Mass421.18
IUPAC NameN-acetyl-4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1,3-dimethylpyrazole-5-carboxamide
SMILESCCOCCc1ccc(OCCN(C(C)=O)C(=O)c2c(Cl)c(C)nn2C)c(C)c1
InChIInChI=1S/C21H28ClN3O4/c1-6-28-11-9-17-7-8-18(14(2)13-17)29-12-10-25(16(4)26)21(27)20-19(22)15(3)23-24(20)5/h7-8,13H,6,9-12H2,1-5H3
InChIKeyYORXEZYMEHIVSM-UHFFFAOYSA-N
XLogP3.34
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-acetyl-4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1,3-dimethylpyrazole-5-carboxamide?
The IUPAC name of N-acetyl-4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1,3-dimethylpyrazole-5-carboxamide (CID 18947084) is N-acetyl-4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1,3-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for N-acetyl-4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1,3-dimethylpyrazole-5-carboxamide?
The canonical SMILES for N-acetyl-4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1,3-dimethylpyrazole-5-carboxamide is CCOCCc1ccc(OCCN(C(C)=O)C(=O)c2c(Cl)c(C)nn2C)c(C)c1.
What is the InChIKey of N-acetyl-4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1,3-dimethylpyrazole-5-carboxamide?
The InChIKey is YORXEZYMEHIVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O4/c1-6-28-11-9-17-7-8-18(14(2)13-17)29-12-10-25(16(4)26)21(27)20-19(22)15(3)23-24(20)5/h7-8,13H,6,9-12H2,1-5H3.
What are the key properties of N-acetyl-4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1,3-dimethylpyrazole-5-carboxamide?
N-acetyl-4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1,3-dimethylpyrazole-5-carboxamide has a molecular weight of 421.93 g/mol, XLogP of 3.34, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 18947084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).