2-[4-chloro-5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-chloro-3-methoxyanilino)ethyl]acetamide

C16H17Cl2F3N4O3 — CID 143061938

IUPAC2-[4-chloro-5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-chloro-3-methoxyanilino)ethyl]acetamide
SMILESCOc1cc(NCCNC(=O)Cn2nc(C(F)(F)F)c(Cl)c2CO)ccc1Cl
InChIInChI=1S/C16H17Cl2F3N4O3/c1-28-12-6-9(2-3-10(12)17)22-4-5-23-13(27)7-25-11(8-26)14(18)15(24-25)16(19,20)21/h2-3,6,22,26H,4-5,7-8H2,1H3,(H,23,27)
InChIKeyPOEODNAMYZLXLP-UHFFFAOYSA-N
MW441.24 g/mol
LogP2.94
Rot. Bonds8

About 2-[4-chloro-5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-chloro-3-methoxyanilino)ethyl]acetamide

2-[4-chloro-5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-chloro-3-methoxyanilino)ethyl]acetamide (PubChem CID 143061938) has the molecular formula C16H17Cl2F3N4O3 and a molecular weight of 441.24 g/mol. Its IUPAC name is 2-[4-chloro-5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-chloro-3-methoxyanilino)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-chloro-3-methoxyanilino)ethyl]acetamide
PubChem CID143061938
Molecular FormulaC16H17Cl2F3N4O3
Molecular Weight441.24 g/mol
Exact Mass440.06
IUPAC Name2-[4-chloro-5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-chloro-3-methoxyanilino)ethyl]acetamide
SMILESCOc1cc(NCCNC(=O)Cn2nc(C(F)(F)F)c(Cl)c2CO)ccc1Cl
InChIInChI=1S/C16H17Cl2F3N4O3/c1-28-12-6-9(2-3-10(12)17)22-4-5-23-13(27)7-25-11(8-26)14(18)15(24-25)16(19,20)21/h2-3,6,22,26H,4-5,7-8H2,1H3,(H,23,27)
InChIKeyPOEODNAMYZLXLP-UHFFFAOYSA-N
XLogP2.94
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.24
LogP ≤ 52.94
H-Bond Donors ≤ 53
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 2-[4-chloro-5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-chloro-3-methoxyanilino)ethyl]acetamide?
The IUPAC name of 2-[4-chloro-5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-chloro-3-methoxyanilino)ethyl]acetamide (CID 143061938) is 2-[4-chloro-5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-chloro-3-methoxyanilino)ethyl]acetamide.
What is the SMILES notation for 2-[4-chloro-5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-chloro-3-methoxyanilino)ethyl]acetamide?
The canonical SMILES for 2-[4-chloro-5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-chloro-3-methoxyanilino)ethyl]acetamide is COc1cc(NCCNC(=O)Cn2nc(C(F)(F)F)c(Cl)c2CO)ccc1Cl.
What is the InChIKey of 2-[4-chloro-5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-chloro-3-methoxyanilino)ethyl]acetamide?
The InChIKey is POEODNAMYZLXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2F3N4O3/c1-28-12-6-9(2-3-10(12)17)22-4-5-23-13(27)7-25-11(8-26)14(18)15(24-25)16(19,20)21/h2-3,6,22,26H,4-5,7-8H2,1H3,(H,23,27).
What are the key properties of 2-[4-chloro-5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-chloro-3-methoxyanilino)ethyl]acetamide?
2-[4-chloro-5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-chloro-3-methoxyanilino)ethyl]acetamide has a molecular weight of 441.24 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-chloro-3-methoxyanilino)ethyl]acetamide is sourced from PubChem (CID 143061938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).