1-[3-(6-chloro-4-methyl-1,2-dihydropyridin-3-yl)-2-methyl-1,5-dihydropyrazol-5-yl]-2-(2,6-difluoroanilino)ethanone;ethane

C20H25ClF2N4O — CID 144864643

IUPAC1-[3-(6-chloro-4-methyl-1,2-dihydropyridin-3-yl)-2-methyl-1,5-dihydropyrazol-5-yl]-2-(2,6-difluoroanilino)ethanone;ethane
SMILESCC.CC1=C(C2=CC(C(=O)CNc3c(F)cccc3F)NN2C)CNC(Cl)=C1
InChIInChI=1S/C18H19ClF2N4O.C2H6/c1-10-6-17(19)22-8-11(10)15-7-14(24-25(15)2)16(26)9-23-18-12(20)4-3-5-13(18)21;1-2/h3-7,14,22-24H,8-9H2,1-2H3;1-2H3
InChIKeyGIQXOLIXACCEIV-UHFFFAOYSA-N
MW410.90 g/mol
LogP3.67
Rot. Bonds5

About 1-[3-(6-chloro-4-methyl-1,2-dihydropyridin-3-yl)-2-methyl-1,5-dihydropyrazol-5-yl]-2-(2,6-difluoroanilino)ethanone;ethane

1-[3-(6-chloro-4-methyl-1,2-dihydropyridin-3-yl)-2-methyl-1,5-dihydropyrazol-5-yl]-2-(2,6-difluoroanilino)ethanone;ethane (PubChem CID 144864643) has the molecular formula C20H25ClF2N4O and a molecular weight of 410.90 g/mol. Its IUPAC name is 1-[3-(6-chloro-4-methyl-1,2-dihydropyridin-3-yl)-2-methyl-1,5-dihydropyrazol-5-yl]-2-(2,6-difluoroanilino)ethanone;ethane.

Molecular Properties

Compound Name1-[3-(6-chloro-4-methyl-1,2-dihydropyridin-3-yl)-2-methyl-1,5-dihydropyrazol-5-yl]-2-(2,6-difluoroanilino)ethanone;ethane
PubChem CID144864643
Molecular FormulaC20H25ClF2N4O
Molecular Weight410.90 g/mol
Exact Mass410.17
IUPAC Name1-[3-(6-chloro-4-methyl-1,2-dihydropyridin-3-yl)-2-methyl-1,5-dihydropyrazol-5-yl]-2-(2,6-difluoroanilino)ethanone;ethane
SMILESCC.CC1=C(C2=CC(C(=O)CNc3c(F)cccc3F)NN2C)CNC(Cl)=C1
InChIInChI=1S/C18H19ClF2N4O.C2H6/c1-10-6-17(19)22-8-11(10)15-7-14(24-25(15)2)16(26)9-23-18-12(20)4-3-5-13(18)21;1-2/h3-7,14,22-24H,8-9H2,1-2H3;1-2H3
InChIKeyGIQXOLIXACCEIV-UHFFFAOYSA-N
XLogP3.67
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-difluoroanilino)-1-[3-[6-ethoxy-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl]-2-methyl-1,5-dihydropyrazol-5-yl]ethanone;ethane
CID 144864599
2-(2,6-difluoroanilino)-1-[3-(6-ethoxy-4-phenylmethoxy-1,2-dihydropyridin-3-yl)-2-methyl-1,5-dihydropyrazol-5-yl]ethanone
CID 144864554
2-(2,6-difluoroanilino)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,5-dihydropyrazol-5-yl]ethanone;ethane
CID 144864732
N-(2,6-difluorophenyl)-3-(6-ethoxy-5-fluoro-4-methyl-3-pyridinyl)-2-methyl-1,5-dihydropyrazole-5-carboxamide
CID 123891426
2-(2,6-dichloroanilino)-N-(2,6-difluorophenyl)acetamide
CID 65498988
N-(3,5-dichlorophenyl)-2-(2,6-difluoroanilino)acetamide
CID 109011204
2-(2,6-difluoroanilino)-N-(2-methylphenyl)acetamide
CID 28879023
N-(2,6-diethylphenyl)-2-(2,6-difluoroanilino)acetamide
CID 109008077
N-(2,6-difluorophenyl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide
CID 110703624
N-(2-chloro-4,6-dimethylphenyl)-2-(2,6-difluoroanilino)acetamide
CID 109008818
2-(5-chloro-2-fluoroanilino)-N-(2,6-difluorophenyl)acetamide
CID 43408880
N-(2,6-difluorophenyl)-5-[6-[2-(dimethylamino)-2-oxoethoxy]-4-methyl-1,2-dihydropyridin-3-yl]-1-methylpyrazole-3-carboxamide
CID 144864576

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-chloro-4-methyl-1,2-dihydropyridin-3-yl)-2-methyl-1,5-dihydropyrazol-5-yl]-2-(2,6-difluoroanilino)ethanone;ethane?
The IUPAC name of 1-[3-(6-chloro-4-methyl-1,2-dihydropyridin-3-yl)-2-methyl-1,5-dihydropyrazol-5-yl]-2-(2,6-difluoroanilino)ethanone;ethane (CID 144864643) is 1-[3-(6-chloro-4-methyl-1,2-dihydropyridin-3-yl)-2-methyl-1,5-dihydropyrazol-5-yl]-2-(2,6-difluoroanilino)ethanone;ethane.
What is the SMILES notation for 1-[3-(6-chloro-4-methyl-1,2-dihydropyridin-3-yl)-2-methyl-1,5-dihydropyrazol-5-yl]-2-(2,6-difluoroanilino)ethanone;ethane?
The canonical SMILES for 1-[3-(6-chloro-4-methyl-1,2-dihydropyridin-3-yl)-2-methyl-1,5-dihydropyrazol-5-yl]-2-(2,6-difluoroanilino)ethanone;ethane is CC.CC1=C(C2=CC(C(=O)CNc3c(F)cccc3F)NN2C)CNC(Cl)=C1.
What is the InChIKey of 1-[3-(6-chloro-4-methyl-1,2-dihydropyridin-3-yl)-2-methyl-1,5-dihydropyrazol-5-yl]-2-(2,6-difluoroanilino)ethanone;ethane?
The InChIKey is GIQXOLIXACCEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF2N4O.C2H6/c1-10-6-17(19)22-8-11(10)15-7-14(24-25(15)2)16(26)9-23-18-12(20)4-3-5-13(18)21;1-2/h3-7,14,22-24H,8-9H2,1-2H3;1-2H3.
What are the key properties of 1-[3-(6-chloro-4-methyl-1,2-dihydropyridin-3-yl)-2-methyl-1,5-dihydropyrazol-5-yl]-2-(2,6-difluoroanilino)ethanone;ethane?
1-[3-(6-chloro-4-methyl-1,2-dihydropyridin-3-yl)-2-methyl-1,5-dihydropyrazol-5-yl]-2-(2,6-difluoroanilino)ethanone;ethane has a molecular weight of 410.90 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-chloro-4-methyl-1,2-dihydropyridin-3-yl)-2-methyl-1,5-dihydropyrazol-5-yl]-2-(2,6-difluoroanilino)ethanone;ethane is sourced from PubChem (CID 144864643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).