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

C20H28ClN3O3 — CID 14995847

IUPAC4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCOCCc1ccc(OCCNC(=O)c2c(Cl)c(CC)nn2C)c(C)c1
InChIInChI=1S/C20H28ClN3O3/c1-5-16-18(21)19(24(4)23-16)20(25)22-10-12-27-17-8-7-15(13-14(17)3)9-11-26-6-2/h7-8,13H,5-6,9-12H2,1-4H3,(H,22,25)
InChIKeyLKLXKLCCOVSCDG-UHFFFAOYSA-N
MW393.92 g/mol
LogP3.33
Rot. Bonds10

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

4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide (PubChem CID 14995847) has the molecular formula C20H28ClN3O3 and a molecular weight of 393.92 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide
PubChem CID14995847
Molecular FormulaC20H28ClN3O3
Molecular Weight393.92 g/mol
Exact Mass393.18
IUPAC Name4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCOCCc1ccc(OCCNC(=O)c2c(Cl)c(CC)nn2C)c(C)c1
InChIInChI=1S/C20H28ClN3O3/c1-5-16-18(21)19(24(4)23-16)20(25)22-10-12-27-17-8-7-15(13-14(17)3)9-11-26-6-2/h7-8,13H,5-6,9-12H2,1-4H3,(H,22,25)
InChIKeyLKLXKLCCOVSCDG-UHFFFAOYSA-N
XLogP3.33
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 53.33
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide (CID 14995847) is 4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide is CCOCCc1ccc(OCCNC(=O)c2c(Cl)c(CC)nn2C)c(C)c1.
What is the InChIKey of 4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide?
The InChIKey is LKLXKLCCOVSCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O3/c1-5-16-18(21)19(24(4)23-16)20(25)22-10-12-27-17-8-7-15(13-14(17)3)9-11-26-6-2/h7-8,13H,5-6,9-12H2,1-4H3,(H,22,25).
What are the key properties of 4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide?
4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide has a molecular weight of 393.92 g/mol, XLogP of 3.33, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 14995847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).