N-[1-butan-2-yl-3-(3,3-difluoro-1-methylcyclohexyl)-4-methylpyrazol-5-yl]-2-(1-methylcyclopropyl)acetamide;ethane

C23H39F2N3O — CID 169169275

IUPACN-[1-butan-2-yl-3-(3,3-difluoro-1-methylcyclohexyl)-4-methylpyrazol-5-yl]-2-(1-methylcyclopropyl)acetamide;ethane
SMILESCC.CCC(C)n1nc(C2(C)CCCC(F)(F)C2)c(C)c1NC(=O)CC1(C)CC1
InChIInChI=1S/C21H33F2N3O.C2H6/c1-6-14(2)26-18(24-16(27)12-19(4)10-11-19)15(3)17(25-26)20(5)8-7-9-21(22,23)13-20;1-2/h14H,6-13H2,1-5H3,(H,24,27);1-2H3
InChIKeyWYWQWBUTXGVERR-UHFFFAOYSA-N
MW411.58 g/mol
LogP6.78
Rot. Bonds6

About N-[1-butan-2-yl-3-(3,3-difluoro-1-methylcyclohexyl)-4-methylpyrazol-5-yl]-2-(1-methylcyclopropyl)acetamide;ethane

N-[1-butan-2-yl-3-(3,3-difluoro-1-methylcyclohexyl)-4-methylpyrazol-5-yl]-2-(1-methylcyclopropyl)acetamide;ethane (PubChem CID 169169275) has the molecular formula C23H39F2N3O and a molecular weight of 411.58 g/mol. Its IUPAC name is N-[1-butan-2-yl-3-(3,3-difluoro-1-methylcyclohexyl)-4-methylpyrazol-5-yl]-2-(1-methylcyclopropyl)acetamide;ethane.

Molecular Properties

Compound NameN-[1-butan-2-yl-3-(3,3-difluoro-1-methylcyclohexyl)-4-methylpyrazol-5-yl]-2-(1-methylcyclopropyl)acetamide;ethane
PubChem CID169169275
Molecular FormulaC23H39F2N3O
Molecular Weight411.58 g/mol
Exact Mass411.31
IUPAC NameN-[1-butan-2-yl-3-(3,3-difluoro-1-methylcyclohexyl)-4-methylpyrazol-5-yl]-2-(1-methylcyclopropyl)acetamide;ethane
SMILESCC.CCC(C)n1nc(C2(C)CCCC(F)(F)C2)c(C)c1NC(=O)CC1(C)CC1
InChIInChI=1S/C21H33F2N3O.C2H6/c1-6-14(2)26-18(24-16(27)12-19(4)10-11-19)15(3)17(25-26)20(5)8-7-9-21(22,23)13-20;1-2/h14H,6-13H2,1-5H3,(H,24,27);1-2H3
InChIKeyWYWQWBUTXGVERR-UHFFFAOYSA-N
XLogP6.78
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.58
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-butan-2-yl-3-(3,3-difluoro-1-methylcyclohexyl)-4-methylpyrazol-5-yl]-2-(1-methylcyclopropyl)acetamide;ethane?
The IUPAC name of N-[1-butan-2-yl-3-(3,3-difluoro-1-methylcyclohexyl)-4-methylpyrazol-5-yl]-2-(1-methylcyclopropyl)acetamide;ethane (CID 169169275) is N-[1-butan-2-yl-3-(3,3-difluoro-1-methylcyclohexyl)-4-methylpyrazol-5-yl]-2-(1-methylcyclopropyl)acetamide;ethane.
What is the SMILES notation for N-[1-butan-2-yl-3-(3,3-difluoro-1-methylcyclohexyl)-4-methylpyrazol-5-yl]-2-(1-methylcyclopropyl)acetamide;ethane?
The canonical SMILES for N-[1-butan-2-yl-3-(3,3-difluoro-1-methylcyclohexyl)-4-methylpyrazol-5-yl]-2-(1-methylcyclopropyl)acetamide;ethane is CC.CCC(C)n1nc(C2(C)CCCC(F)(F)C2)c(C)c1NC(=O)CC1(C)CC1.
What is the InChIKey of N-[1-butan-2-yl-3-(3,3-difluoro-1-methylcyclohexyl)-4-methylpyrazol-5-yl]-2-(1-methylcyclopropyl)acetamide;ethane?
The InChIKey is WYWQWBUTXGVERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F2N3O.C2H6/c1-6-14(2)26-18(24-16(27)12-19(4)10-11-19)15(3)17(25-26)20(5)8-7-9-21(22,23)13-20;1-2/h14H,6-13H2,1-5H3,(H,24,27);1-2H3.
What are the key properties of N-[1-butan-2-yl-3-(3,3-difluoro-1-methylcyclohexyl)-4-methylpyrazol-5-yl]-2-(1-methylcyclopropyl)acetamide;ethane?
N-[1-butan-2-yl-3-(3,3-difluoro-1-methylcyclohexyl)-4-methylpyrazol-5-yl]-2-(1-methylcyclopropyl)acetamide;ethane has a molecular weight of 411.58 g/mol, XLogP of 6.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-butan-2-yl-3-(3,3-difluoro-1-methylcyclohexyl)-4-methylpyrazol-5-yl]-2-(1-methylcyclopropyl)acetamide;ethane is sourced from PubChem (CID 169169275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).