N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3,3-dimethylbutanamide

C18H29F2N3O — CID 169169295

IUPACN-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3,3-dimethylbutanamide
SMILESCc1c(C2CC(F)(F)C2)nn(C(C)(C)C)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C18H29F2N3O/c1-11-14(12-8-18(19,20)9-12)22-23(17(5,6)7)15(11)21-13(24)10-16(2,3)4/h12H,8-10H2,1-7H3,(H,21,24)
InChIKeyPSJHWZVDJXWCIY-UHFFFAOYSA-N
MW341.45 g/mol
LogP4.83
Rot. Bonds3

About N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3,3-dimethylbutanamide

N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3,3-dimethylbutanamide (PubChem CID 169169295) has the molecular formula C18H29F2N3O and a molecular weight of 341.45 g/mol. Its IUPAC name is N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3,3-dimethylbutanamide
PubChem CID169169295
Molecular FormulaC18H29F2N3O
Molecular Weight341.45 g/mol
Exact Mass341.23
IUPAC NameN-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3,3-dimethylbutanamide
SMILESCc1c(C2CC(F)(F)C2)nn(C(C)(C)C)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C18H29F2N3O/c1-11-14(12-8-18(19,20)9-12)22-23(17(5,6)7)15(11)21-13(24)10-16(2,3)4/h12H,8-10H2,1-7H3,(H,21,24)
InChIKeyPSJHWZVDJXWCIY-UHFFFAOYSA-N
XLogP4.83
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-tert-Butyl-5-(3-oxo-cyclobutyl)-2H-pyrazol-3-yl]-2,2,2-trifluoro-acetamide
CID 57525638
N-[3-tert-butyl-1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]-2,2,2-trifluoroacetamide
CID 87795784
1-tert-Butyl-3-cyclobutyl-4-trifluoromethyl-1,7-dihydro-pyrazolo[3,4-b]pyridin-6-one
CID 136338638
N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(trifluoromethyl)octanamide
CID 169169255
(1R)-N-[1-cyclobutyl-3-(3-fluoro-1,3-dimethylcyclobutyl)-4-methylpyrazol-5-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 169169265
N-[4-cyclobutyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-3-methylbutanamide
CID 169169267
3-cyclobutyl-N-[4-cyclobutyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-3-methylbutanamide
CID 169169271
N-[1-butan-2-yl-3-(3,3-difluoro-1-methylcyclohexyl)-4-methylpyrazol-5-yl]-2-(1-methylcyclopropyl)acetamide;ethane
CID 169169275
N-[4-cyclobutyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclobutyl)acetamide
CID 169169281
N-[5-(3,3-difluorocyclobutyl)-2-(2-hydroxy-2-methylpropyl)-4-methylpyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide
CID 169169288
N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-ethylpyrazol-3-yl]-3-hydroxybutanamide;ethane
CID 169169289
(1S)-N-[1-cyclobutyl-3-(3,3-difluoro-1-methylcyclobutyl)-4-methylpyrazol-5-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 169169291

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3,3-dimethylbutanamide (CID 169169295) is N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3,3-dimethylbutanamide is Cc1c(C2CC(F)(F)C2)nn(C(C)(C)C)c1NC(=O)CC(C)(C)C.
What is the InChIKey of N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3,3-dimethylbutanamide?
The InChIKey is PSJHWZVDJXWCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F2N3O/c1-11-14(12-8-18(19,20)9-12)22-23(17(5,6)7)15(11)21-13(24)10-16(2,3)4/h12H,8-10H2,1-7H3,(H,21,24).
What are the key properties of N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3,3-dimethylbutanamide?
N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3,3-dimethylbutanamide has a molecular weight of 341.45 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 169169295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).