2,2-difluoropropyl N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]carbamate

C18H19F4N3O2 — CID 169169356

IUPAC2,2-difluoropropyl N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]carbamate
SMILESCc1c(C2CC(F)(F)C2)nn(-c2ccccc2)c1NC(=O)OCC(C)(F)F
InChIInChI=1S/C18H19F4N3O2/c1-11-14(12-8-18(21,22)9-12)24-25(13-6-4-3-5-7-13)15(11)23-16(26)27-10-17(2,19)20/h3-7,12H,8-10H2,1-2H3,(H,23,26)
InChIKeyGXVVLFKPDGLFLX-UHFFFAOYSA-N
MW385.36 g/mol
LogP4.90
Rot. Bonds5

About 2,2-difluoropropyl N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]carbamate

2,2-difluoropropyl N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]carbamate (PubChem CID 169169356) has the molecular formula C18H19F4N3O2 and a molecular weight of 385.36 g/mol. Its IUPAC name is 2,2-difluoropropyl N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]carbamate.

Molecular Properties

Compound Name2,2-difluoropropyl N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]carbamate
PubChem CID169169356
Molecular FormulaC18H19F4N3O2
Molecular Weight385.36 g/mol
Exact Mass385.14
IUPAC Name2,2-difluoropropyl N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]carbamate
SMILESCc1c(C2CC(F)(F)C2)nn(-c2ccccc2)c1NC(=O)OCC(C)(F)F
InChIInChI=1S/C18H19F4N3O2/c1-11-14(12-8-18(21,22)9-12)24-25(13-6-4-3-5-7-13)15(11)23-16(26)27-10-17(2,19)20/h3-7,12H,8-10H2,1-2H3,(H,23,26)
InChIKeyGXVVLFKPDGLFLX-UHFFFAOYSA-N
XLogP4.90
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropyl N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]carbamate?
The IUPAC name of 2,2-difluoropropyl N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]carbamate (CID 169169356) is 2,2-difluoropropyl N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]carbamate.
What is the SMILES notation for 2,2-difluoropropyl N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]carbamate?
The canonical SMILES for 2,2-difluoropropyl N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]carbamate is Cc1c(C2CC(F)(F)C2)nn(-c2ccccc2)c1NC(=O)OCC(C)(F)F.
What is the InChIKey of 2,2-difluoropropyl N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]carbamate?
The InChIKey is GXVVLFKPDGLFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F4N3O2/c1-11-14(12-8-18(21,22)9-12)24-25(13-6-4-3-5-7-13)15(11)23-16(26)27-10-17(2,19)20/h3-7,12H,8-10H2,1-2H3,(H,23,26).
What are the key properties of 2,2-difluoropropyl N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]carbamate?
2,2-difluoropropyl N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]carbamate has a molecular weight of 385.36 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropyl N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]carbamate is sourced from PubChem (CID 169169356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).