(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

C31H40F8N6O4 — CID 169169319

IUPAC(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
SMILESCCC1(F)CC(c2nn(C)c(NC(=O)OCC(F)(F)F)c2C2CCC2)C1.Cc1c(C2CC(F)(F)C2)nn(C)c1NC(=O)OC1CC(F)(F)C1
InChIInChI=1S/C17H23F4N3O2.C14H17F4N3O2/c1-3-16(18)7-11(8-16)13-12(10-5-4-6-10)14(24(2)23-13)22-15(25)26-9-17(19,20)21;1-7-10(8-3-13(15,16)4-8)20-21(2)11(7)19-12(22)23-9-5-14(17,18)6-9/h10-11H,3-9H2,1-2H3,(H,22,25);8-9H,3-6H2,1-2H3,(H,19,22)
InChIKeyMAPAMWDDBNYOSS-UHFFFAOYSA-N
MW712.68 g/mol
LogP8.38
Rot. Bonds8

About (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

(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 (PubChem CID 169169319) has the molecular formula C31H40F8N6O4 and a molecular weight of 712.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169169319
Molecular FormulaC31H40F8N6O4
Molecular Weight712.68 g/mol
Exact Mass712.30
IUPAC Name(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
SMILESCCC1(F)CC(c2nn(C)c(NC(=O)OCC(F)(F)F)c2C2CCC2)C1.Cc1c(C2CC(F)(F)C2)nn(C)c1NC(=O)OC1CC(F)(F)C1
InChIInChI=1S/C17H23F4N3O2.C14H17F4N3O2/c1-3-16(18)7-11(8-16)13-12(10-5-4-6-10)14(24(2)23-13)22-15(25)26-9-17(19,20)21;1-7-10(8-3-13(15,16)4-8)20-21(2)11(7)19-12(22)23-9-5-14(17,18)6-9/h10-11H,3-9H2,1-2H3,(H,22,25);8-9H,3-6H2,1-2H3,(H,19,22)
InChIKeyMAPAMWDDBNYOSS-UHFFFAOYSA-N
XLogP8.38
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.68
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC1(F)CC(c2nn(C)c(NC(=O)OCC(F)(F)F)c2C2CCC2)C1.Cc1c(C2CC(F)(F)C2)nn(C)c1NC(=O)OC1CC(F)(F)C1.
What is the InChIKey of (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?
The InChIKey is MAPAMWDDBNYOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F4N3O2.C14H17F4N3O2/c1-3-16(18)7-11(8-16)13-12(10-5-4-6-10)14(24(2)23-13)22-15(25)26-9-17(19,20)21;1-7-10(8-3-13(15,16)4-8)20-21(2)11(7)19-12(22)23-9-5-14(17,18)6-9/h10-11H,3-9H2,1-2H3,(H,22,25);8-9H,3-6H2,1-2H3,(H,19,22).
What are the key properties of (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?
(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 has a molecular weight of 712.68 g/mol, XLogP of 8.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169169319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).