[[3-(3,3-difluorocyclobutyl)-1-methyl-4-(1-methylcyclobutyl)pyrazol-5-yl]amino]-(3,3-difluorocyclobutyl)oxymethanol

C18H25F4N3O2 — CID 169169284

IUPAC[[3-(3,3-difluorocyclobutyl)-1-methyl-4-(1-methylcyclobutyl)pyrazol-5-yl]amino]-(3,3-difluorocyclobutyl)oxymethanol
SMILESCn1nc(C2CC(F)(F)C2)c(C2(C)CCC2)c1NC(O)OC1CC(F)(F)C1
InChIInChI=1S/C18H25F4N3O2/c1-16(4-3-5-16)12-13(10-6-17(19,20)7-10)24-25(2)14(12)23-15(26)27-11-8-18(21,22)9-11/h10-11,15,23,26H,3-9H2,1-2H3
InChIKeyJDODKHZYLHWDQB-UHFFFAOYSA-N
MW391.41 g/mol
LogP3.88
Rot. Bonds6

About [[3-(3,3-difluorocyclobutyl)-1-methyl-4-(1-methylcyclobutyl)pyrazol-5-yl]amino]-(3,3-difluorocyclobutyl)oxymethanol

[[3-(3,3-difluorocyclobutyl)-1-methyl-4-(1-methylcyclobutyl)pyrazol-5-yl]amino]-(3,3-difluorocyclobutyl)oxymethanol (PubChem CID 169169284) has the molecular formula C18H25F4N3O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is [[3-(3,3-difluorocyclobutyl)-1-methyl-4-(1-methylcyclobutyl)pyrazol-5-yl]amino]-(3,3-difluorocyclobutyl)oxymethanol.

Molecular Properties

Compound Name[[3-(3,3-difluorocyclobutyl)-1-methyl-4-(1-methylcyclobutyl)pyrazol-5-yl]amino]-(3,3-difluorocyclobutyl)oxymethanol
PubChem CID169169284
Molecular FormulaC18H25F4N3O2
Molecular Weight391.41 g/mol
Exact Mass391.19
IUPAC Name[[3-(3,3-difluorocyclobutyl)-1-methyl-4-(1-methylcyclobutyl)pyrazol-5-yl]amino]-(3,3-difluorocyclobutyl)oxymethanol
SMILESCn1nc(C2CC(F)(F)C2)c(C2(C)CCC2)c1NC(O)OC1CC(F)(F)C1
InChIInChI=1S/C18H25F4N3O2/c1-16(4-3-5-16)12-13(10-6-17(19,20)7-10)24-25(2)14(12)23-15(26)27-11-8-18(21,22)9-11/h10-11,15,23,26H,3-9H2,1-2H3
InChIKeyJDODKHZYLHWDQB-UHFFFAOYSA-N
XLogP3.88
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(S)-[[4-cyclopropyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]amino]-(3-fluorocyclobutyl)oxymethanol
CID 169169261
cyclopropyl N-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]carbamate
CID 169169263
2,2-difluoroethyl N-[4-cyclobutyl-3-[3-fluoro-3-(fluoromethyl)-1-methylcyclobutyl]-1-methylpyrazol-5-yl]carbamate
CID 169169283
[(1S)-1-cyclopropylethyl] N-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]carbamate
CID 169169299
2,2-difluoroethyl N-[4-cyclobutyl-5-[(1R)-2,2-difluorocyclopropyl]-2-methylpyrazol-3-yl]carbamate
CID 169169301
(2-fluoro-2-methylpropyl) N-[4-cyclopropyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]carbamate
CID 169169306
(3,3-difluorocyclobutyl) N-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]carbamate
CID 169169315
(3,3-difluorocyclobutyl) N-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]carbamate;2,2,2-trifluoroethyl N-[4-cyclobutyl-5-(3-ethyl-3-fluorocyclobutyl)-2-methylpyrazol-3-yl]carbamate
CID 169169319
(3,3-difluorocyclobutyl) N-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]carbamate
CID 169169320
[3-(difluoromethyl)cyclobutyl] N-[3-(3,3-difluorocyclopentyl)-1-methyl-4-propan-2-ylpyrazol-5-yl]carbamate
CID 169169322
(3-fluorocyclobutyl) N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-propan-2-ylpyrazol-5-yl]carbamate
CID 169169336
(3-fluorocyclobutyl) N-[4-tert-butyl-3-(3,3-difluorocyclobutyl)-1-methylpyrazol-5-yl]carbamate
CID 169169350

Frequently Asked Questions

What is the IUPAC name of [[3-(3,3-difluorocyclobutyl)-1-methyl-4-(1-methylcyclobutyl)pyrazol-5-yl]amino]-(3,3-difluorocyclobutyl)oxymethanol?
The IUPAC name of [[3-(3,3-difluorocyclobutyl)-1-methyl-4-(1-methylcyclobutyl)pyrazol-5-yl]amino]-(3,3-difluorocyclobutyl)oxymethanol (CID 169169284) is [[3-(3,3-difluorocyclobutyl)-1-methyl-4-(1-methylcyclobutyl)pyrazol-5-yl]amino]-(3,3-difluorocyclobutyl)oxymethanol.
What is the SMILES notation for [[3-(3,3-difluorocyclobutyl)-1-methyl-4-(1-methylcyclobutyl)pyrazol-5-yl]amino]-(3,3-difluorocyclobutyl)oxymethanol?
The canonical SMILES for [[3-(3,3-difluorocyclobutyl)-1-methyl-4-(1-methylcyclobutyl)pyrazol-5-yl]amino]-(3,3-difluorocyclobutyl)oxymethanol is Cn1nc(C2CC(F)(F)C2)c(C2(C)CCC2)c1NC(O)OC1CC(F)(F)C1.
What is the InChIKey of [[3-(3,3-difluorocyclobutyl)-1-methyl-4-(1-methylcyclobutyl)pyrazol-5-yl]amino]-(3,3-difluorocyclobutyl)oxymethanol?
The InChIKey is JDODKHZYLHWDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F4N3O2/c1-16(4-3-5-16)12-13(10-6-17(19,20)7-10)24-25(2)14(12)23-15(26)27-11-8-18(21,22)9-11/h10-11,15,23,26H,3-9H2,1-2H3.
What are the key properties of [[3-(3,3-difluorocyclobutyl)-1-methyl-4-(1-methylcyclobutyl)pyrazol-5-yl]amino]-(3,3-difluorocyclobutyl)oxymethanol?
[[3-(3,3-difluorocyclobutyl)-1-methyl-4-(1-methylcyclobutyl)pyrazol-5-yl]amino]-(3,3-difluorocyclobutyl)oxymethanol has a molecular weight of 391.41 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(3,3-difluorocyclobutyl)-1-methyl-4-(1-methylcyclobutyl)pyrazol-5-yl]amino]-(3,3-difluorocyclobutyl)oxymethanol is sourced from PubChem (CID 169169284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).