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

C21H29F4N3O — CID 172633804

IUPACN-[4-cyclobutyl-3-(cyclohexylmethyl)-1-methylpyrazol-5-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide
SMILESCn1nc(CC2CCCCC2)c(C2CCC2)c1NC(=O)C[C@@H]1CC(F)(F)C1(F)F
InChIInChI=1S/C21H29F4N3O/c1-28-19(26-17(29)11-15-12-20(22,23)21(15,24)25)18(14-8-5-9-14)16(27-28)10-13-6-3-2-4-7-13/h13-15H,2-12H2,1H3,(H,26,29)/t15-/m1/s1
InChIKeyBQVXHNSTXNRIFG-OAHLLOKOSA-N
MW415.48 g/mol
LogP5.43
Rot. Bonds6

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

N-[4-cyclobutyl-3-(cyclohexylmethyl)-1-methylpyrazol-5-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide (PubChem CID 172633804) has the molecular formula C21H29F4N3O and a molecular weight of 415.48 g/mol. Its IUPAC name is N-[4-cyclobutyl-3-(cyclohexylmethyl)-1-methylpyrazol-5-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide.

Molecular Properties

Compound NameN-[4-cyclobutyl-3-(cyclohexylmethyl)-1-methylpyrazol-5-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide
PubChem CID172633804
Molecular FormulaC21H29F4N3O
Molecular Weight415.48 g/mol
Exact Mass415.22
IUPAC NameN-[4-cyclobutyl-3-(cyclohexylmethyl)-1-methylpyrazol-5-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide
SMILESCn1nc(CC2CCCCC2)c(C2CCC2)c1NC(=O)C[C@@H]1CC(F)(F)C1(F)F
InChIInChI=1S/C21H29F4N3O/c1-28-19(26-17(29)11-15-12-20(22,23)21(15,24)25)18(14-8-5-9-14)16(27-28)10-13-6-3-2-4-7-13/h13-15H,2-12H2,1H3,(H,26,29)/t15-/m1/s1
InChIKeyBQVXHNSTXNRIFG-OAHLLOKOSA-N
XLogP5.43
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.48
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-2-cyclohexyl-N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)acetamide hydrochloride
CID 132418130
cis-(1R,2S)-N-(5-ethyl-2,4-dimethylpyrazol-3-yl)-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 164638763
N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(trifluoromethyl)octanamide
CID 169169255
N-[4-cyclobutyl-5-(3,3-dimethoxycyclobutyl)-2-methylpyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide
CID 169169264
(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-[4-cyclobutyl-3-[difluoro(phenyl)methyl]-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclobutyl)acetamide
CID 169169274
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-(4-fluorophenyl)-1-methylpyrazol-5-yl]-2-(2,2-difluorocyclobutyl)acetamide
CID 169169278
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

Frequently Asked Questions

What is the IUPAC name of N-[4-cyclobutyl-3-(cyclohexylmethyl)-1-methylpyrazol-5-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide?
The IUPAC name of N-[4-cyclobutyl-3-(cyclohexylmethyl)-1-methylpyrazol-5-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide (CID 172633804) is N-[4-cyclobutyl-3-(cyclohexylmethyl)-1-methylpyrazol-5-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide.
What is the SMILES notation for N-[4-cyclobutyl-3-(cyclohexylmethyl)-1-methylpyrazol-5-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide?
The canonical SMILES for N-[4-cyclobutyl-3-(cyclohexylmethyl)-1-methylpyrazol-5-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide is Cn1nc(CC2CCCCC2)c(C2CCC2)c1NC(=O)C[C@@H]1CC(F)(F)C1(F)F.
What is the InChIKey of N-[4-cyclobutyl-3-(cyclohexylmethyl)-1-methylpyrazol-5-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide?
The InChIKey is BQVXHNSTXNRIFG-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H29F4N3O/c1-28-19(26-17(29)11-15-12-20(22,23)21(15,24)25)18(14-8-5-9-14)16(27-28)10-13-6-3-2-4-7-13/h13-15H,2-12H2,1H3,(H,26,29)/t15-/m1/s1.
What are the key properties of N-[4-cyclobutyl-3-(cyclohexylmethyl)-1-methylpyrazol-5-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide?
N-[4-cyclobutyl-3-(cyclohexylmethyl)-1-methylpyrazol-5-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide has a molecular weight of 415.48 g/mol, XLogP of 5.43, 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-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide is sourced from PubChem (CID 172633804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).