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

C21H31F2N3O — CID 169169494

IUPACN-[4-cyclobutyl-3-(cyclohexylmethyl)-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclobutyl)acetamide
SMILESCn1nc(CC2CCCCC2)c(C2CCC2)c1NC(=O)CC1CC(F)(F)C1
InChIInChI=1S/C21H31F2N3O/c1-26-20(24-18(27)11-15-12-21(22,23)13-15)19(16-8-5-9-16)17(25-26)10-14-6-3-2-4-7-14/h14-16H,2-13H2,1H3,(H,24,27)
InChIKeyQUDFXTYGPUDEHN-UHFFFAOYSA-N
MW379.50 g/mol
LogP5.18
Rot. Bonds6

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

N-[4-cyclobutyl-3-(cyclohexylmethyl)-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclobutyl)acetamide (PubChem CID 169169494) has the molecular formula C21H31F2N3O and a molecular weight of 379.50 g/mol. Its IUPAC name is N-[4-cyclobutyl-3-(cyclohexylmethyl)-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclobutyl)acetamide.

Molecular Properties

Compound NameN-[4-cyclobutyl-3-(cyclohexylmethyl)-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclobutyl)acetamide
PubChem CID169169494
Molecular FormulaC21H31F2N3O
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC NameN-[4-cyclobutyl-3-(cyclohexylmethyl)-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclobutyl)acetamide
SMILESCn1nc(CC2CCCCC2)c(C2CCC2)c1NC(=O)CC1CC(F)(F)C1
InChIInChI=1S/C21H31F2N3O/c1-26-20(24-18(27)11-15-12-21(22,23)13-15)19(16-8-5-9-16)17(25-26)10-14-6-3-2-4-7-14/h14-16H,2-13H2,1H3,(H,24,27)
InChIKeyQUDFXTYGPUDEHN-UHFFFAOYSA-N
XLogP5.18
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.50
LogP ≤ 55.18
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-(3,3-difluorocyclobutyl)acetamide?
The IUPAC name of N-[4-cyclobutyl-3-(cyclohexylmethyl)-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclobutyl)acetamide (CID 169169494) is N-[4-cyclobutyl-3-(cyclohexylmethyl)-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclobutyl)acetamide.
What is the SMILES notation for N-[4-cyclobutyl-3-(cyclohexylmethyl)-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclobutyl)acetamide?
The canonical SMILES for N-[4-cyclobutyl-3-(cyclohexylmethyl)-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclobutyl)acetamide is Cn1nc(CC2CCCCC2)c(C2CCC2)c1NC(=O)CC1CC(F)(F)C1.
What is the InChIKey of N-[4-cyclobutyl-3-(cyclohexylmethyl)-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclobutyl)acetamide?
The InChIKey is QUDFXTYGPUDEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F2N3O/c1-26-20(24-18(27)11-15-12-21(22,23)13-15)19(16-8-5-9-16)17(25-26)10-14-6-3-2-4-7-14/h14-16H,2-13H2,1H3,(H,24,27).
What are the key properties of N-[4-cyclobutyl-3-(cyclohexylmethyl)-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclobutyl)acetamide?
N-[4-cyclobutyl-3-(cyclohexylmethyl)-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclobutyl)acetamide has a molecular weight of 379.50 g/mol, XLogP of 5.18, 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-(3,3-difluorocyclobutyl)acetamide is sourced from PubChem (CID 169169494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).