N-[4-cyclobutyl-3-(cyclohexylmethyl)-1-methylpyrazol-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide

C21H30F3N3O — CID 169169366

IUPACN-[4-cyclobutyl-3-(cyclohexylmethyl)-1-methylpyrazol-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide
SMILESCn1nc(CC2CCCCC2)c(C2CCC2)c1NC(=O)CC1(C(F)(F)F)CC1
InChIInChI=1S/C21H30F3N3O/c1-27-19(25-17(28)13-20(10-11-20)21(22,23)24)18(15-8-5-9-15)16(26-27)12-14-6-3-2-4-7-14/h14-15H,2-13H2,1H3,(H,25,28)
InChIKeyJLZBGQIHZFXECN-UHFFFAOYSA-N
MW397.49 g/mol
LogP5.48
Rot. Bonds6

About N-[4-cyclobutyl-3-(cyclohexylmethyl)-1-methylpyrazol-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide

N-[4-cyclobutyl-3-(cyclohexylmethyl)-1-methylpyrazol-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide (PubChem CID 169169366) has the molecular formula C21H30F3N3O and a molecular weight of 397.49 g/mol. Its IUPAC name is N-[4-cyclobutyl-3-(cyclohexylmethyl)-1-methylpyrazol-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide.

Molecular Properties

Compound NameN-[4-cyclobutyl-3-(cyclohexylmethyl)-1-methylpyrazol-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide
PubChem CID169169366
Molecular FormulaC21H30F3N3O
Molecular Weight397.49 g/mol
Exact Mass397.23
IUPAC NameN-[4-cyclobutyl-3-(cyclohexylmethyl)-1-methylpyrazol-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide
SMILESCn1nc(CC2CCCCC2)c(C2CCC2)c1NC(=O)CC1(C(F)(F)F)CC1
InChIInChI=1S/C21H30F3N3O/c1-27-19(25-17(28)13-20(10-11-20)21(22,23)24)18(15-8-5-9-15)16(26-27)12-14-6-3-2-4-7-14/h14-15H,2-13H2,1H3,(H,25,28)
InChIKeyJLZBGQIHZFXECN-UHFFFAOYSA-N
XLogP5.48
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.49
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyclobutyl-3-(cyclohexylmethyl)-1-methylpyrazol-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide?
The IUPAC name of N-[4-cyclobutyl-3-(cyclohexylmethyl)-1-methylpyrazol-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide (CID 169169366) is N-[4-cyclobutyl-3-(cyclohexylmethyl)-1-methylpyrazol-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide.
What is the SMILES notation for N-[4-cyclobutyl-3-(cyclohexylmethyl)-1-methylpyrazol-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide?
The canonical SMILES for N-[4-cyclobutyl-3-(cyclohexylmethyl)-1-methylpyrazol-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide is Cn1nc(CC2CCCCC2)c(C2CCC2)c1NC(=O)CC1(C(F)(F)F)CC1.
What is the InChIKey of N-[4-cyclobutyl-3-(cyclohexylmethyl)-1-methylpyrazol-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide?
The InChIKey is JLZBGQIHZFXECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N3O/c1-27-19(25-17(28)13-20(10-11-20)21(22,23)24)18(15-8-5-9-15)16(26-27)12-14-6-3-2-4-7-14/h14-15H,2-13H2,1H3,(H,25,28).
What are the key properties of N-[4-cyclobutyl-3-(cyclohexylmethyl)-1-methylpyrazol-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide?
N-[4-cyclobutyl-3-(cyclohexylmethyl)-1-methylpyrazol-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide has a molecular weight of 397.49 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyclobutyl-3-(cyclohexylmethyl)-1-methylpyrazol-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide is sourced from PubChem (CID 169169366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).