2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(3,4-diethoxyphenyl)methyl]acetamide

C18H21ClF3N3O3 — CID 19523413

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(3,4-diethoxyphenyl)methyl]acetamide
SMILESCCOc1ccc(CNC(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)cc1OCC
InChIInChI=1S/C18H21ClF3N3O3/c1-4-27-13-7-6-12(8-14(13)28-5-2)9-23-15(26)10-25-11(3)16(19)17(24-25)18(20,21)22/h6-8H,4-5,9-10H2,1-3H3,(H,23,26)
InChIKeyVCSOOWONARMKBC-UHFFFAOYSA-N
MW419.83 g/mol
LogP3.98
Rot. Bonds8

About 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(3,4-diethoxyphenyl)methyl]acetamide

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(3,4-diethoxyphenyl)methyl]acetamide (PubChem CID 19523413) has the molecular formula C18H21ClF3N3O3 and a molecular weight of 419.83 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(3,4-diethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(3,4-diethoxyphenyl)methyl]acetamide
PubChem CID19523413
Molecular FormulaC18H21ClF3N3O3
Molecular Weight419.83 g/mol
Exact Mass419.12
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(3,4-diethoxyphenyl)methyl]acetamide
SMILESCCOc1ccc(CNC(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)cc1OCC
InChIInChI=1S/C18H21ClF3N3O3/c1-4-27-13-7-6-12(8-14(13)28-5-2)9-23-15(26)10-25-11(3)16(19)17(24-25)18(20,21)22/h6-8H,4-5,9-10H2,1-3H3,(H,23,26)
InChIKeyVCSOOWONARMKBC-UHFFFAOYSA-N
XLogP3.98
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.83
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,4-diethoxyphenyl)methyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide
CID 19519475
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-ethoxypropyl)acetamide
CID 19523534
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylacetamide
CID 19523531
N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19524372
2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[(3,4-diethoxyphenyl)methyl]acetamide
CID 19520373
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(difluoromethoxy)-5-methylphenyl]acetamide
CID 19523438
1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(3,4-diethoxyphenyl)methyl]pyrazole-3-carboxamide
CID 19272090
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl chloride
CID 19620719
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]acetamide
CID 19523514
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19523462
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(3,4-diethoxyphenyl)methyl]acetamide
CID 43895056
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1-ethyl-5-methylpyrazol-4-yl)acetamide
CID 19523480

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(3,4-diethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(3,4-diethoxyphenyl)methyl]acetamide (CID 19523413) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(3,4-diethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(3,4-diethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(3,4-diethoxyphenyl)methyl]acetamide is CCOc1ccc(CNC(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)cc1OCC.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(3,4-diethoxyphenyl)methyl]acetamide?
The InChIKey is VCSOOWONARMKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3N3O3/c1-4-27-13-7-6-12(8-14(13)28-5-2)9-23-15(26)10-25-11(3)16(19)17(24-25)18(20,21)22/h6-8H,4-5,9-10H2,1-3H3,(H,23,26).
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(3,4-diethoxyphenyl)methyl]acetamide?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(3,4-diethoxyphenyl)methyl]acetamide has a molecular weight of 419.83 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(3,4-diethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 19523413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).