(3,3-difluorocyclobutyl) N-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]carbamate

C14H17F4N3O2 — CID 169169320

IUPAC(3,3-difluorocyclobutyl) N-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]carbamate
SMILESCc1c(C2CC(F)(F)C2)nn(C)c1NC(=O)OC1CC(F)(F)C1
InChIInChI=1S/C14H17F4N3O2/c1-7-10(8-3-13(15,16)4-8)20-21(2)11(7)19-12(22)23-9-5-14(17,18)6-9/h8-9H,3-6H2,1-2H3,(H,19,22)
InChIKeyIXHCNHTUDRHIHW-UHFFFAOYSA-N
MW335.30 g/mol
LogP3.59
Rot. Bonds3

About (3,3-difluorocyclobutyl) N-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]carbamate

(3,3-difluorocyclobutyl) N-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]carbamate (PubChem CID 169169320) has the molecular formula C14H17F4N3O2 and a molecular weight of 335.30 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl) N-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]carbamate.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl) N-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]carbamate
PubChem CID169169320
Molecular FormulaC14H17F4N3O2
Molecular Weight335.30 g/mol
Exact Mass335.13
IUPAC Name(3,3-difluorocyclobutyl) N-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]carbamate
SMILESCc1c(C2CC(F)(F)C2)nn(C)c1NC(=O)OC1CC(F)(F)C1
InChIInChI=1S/C14H17F4N3O2/c1-7-10(8-3-13(15,16)4-8)20-21(2)11(7)19-12(22)23-9-5-14(17,18)6-9/h8-9H,3-6H2,1-2H3,(H,19,22)
InChIKeyIXHCNHTUDRHIHW-UHFFFAOYSA-N
XLogP3.59
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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?
The IUPAC name of (3,3-difluorocyclobutyl) N-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]carbamate (CID 169169320) is (3,3-difluorocyclobutyl) N-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]carbamate.
What is the SMILES notation for (3,3-difluorocyclobutyl) N-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]carbamate?
The canonical SMILES for (3,3-difluorocyclobutyl) N-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]carbamate is 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?
The InChIKey is IXHCNHTUDRHIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F4N3O2/c1-7-10(8-3-13(15,16)4-8)20-21(2)11(7)19-12(22)23-9-5-14(17,18)6-9/h8-9H,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?
(3,3-difluorocyclobutyl) N-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]carbamate has a molecular weight of 335.30 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 169169320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).