2,2-difluoroethyl N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-phenylpyrazol-5-yl]carbamate

C17H17F4N3O2 — CID 169169625

IUPAC2,2-difluoroethyl N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-phenylpyrazol-5-yl]carbamate
SMILESCn1nc(C2CC(F)(F)C2)c(-c2ccccc2)c1NC(=O)OCC(F)F
InChIInChI=1S/C17H17F4N3O2/c1-24-15(22-16(25)26-9-12(18)19)13(10-5-3-2-4-6-10)14(23-24)11-7-17(20,21)8-11/h2-6,11-12H,7-9H2,1H3,(H,22,25)
InChIKeyQPQLRCYJDSUXQE-UHFFFAOYSA-N
MW371.33 g/mol
LogP4.41
Rot. Bonds5

About 2,2-difluoroethyl N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-phenylpyrazol-5-yl]carbamate

2,2-difluoroethyl N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-phenylpyrazol-5-yl]carbamate (PubChem CID 169169625) has the molecular formula C17H17F4N3O2 and a molecular weight of 371.33 g/mol. Its IUPAC name is 2,2-difluoroethyl N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-phenylpyrazol-5-yl]carbamate.

Molecular Properties

Compound Name2,2-difluoroethyl N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-phenylpyrazol-5-yl]carbamate
PubChem CID169169625
Molecular FormulaC17H17F4N3O2
Molecular Weight371.33 g/mol
Exact Mass371.13
IUPAC Name2,2-difluoroethyl N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-phenylpyrazol-5-yl]carbamate
SMILESCn1nc(C2CC(F)(F)C2)c(-c2ccccc2)c1NC(=O)OCC(F)F
InChIInChI=1S/C17H17F4N3O2/c1-24-15(22-16(25)26-9-12(18)19)13(10-5-3-2-4-6-10)14(23-24)11-7-17(20,21)8-11/h2-6,11-12H,7-9H2,1H3,(H,22,25)
InChIKeyQPQLRCYJDSUXQE-UHFFFAOYSA-N
XLogP4.41
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.33
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-phenylpyrazol-5-yl]carbamate?
The IUPAC name of 2,2-difluoroethyl N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-phenylpyrazol-5-yl]carbamate (CID 169169625) is 2,2-difluoroethyl N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-phenylpyrazol-5-yl]carbamate.
What is the SMILES notation for 2,2-difluoroethyl N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-phenylpyrazol-5-yl]carbamate?
The canonical SMILES for 2,2-difluoroethyl N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-phenylpyrazol-5-yl]carbamate is Cn1nc(C2CC(F)(F)C2)c(-c2ccccc2)c1NC(=O)OCC(F)F.
What is the InChIKey of 2,2-difluoroethyl N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-phenylpyrazol-5-yl]carbamate?
The InChIKey is QPQLRCYJDSUXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4N3O2/c1-24-15(22-16(25)26-9-12(18)19)13(10-5-3-2-4-6-10)14(23-24)11-7-17(20,21)8-11/h2-6,11-12H,7-9H2,1H3,(H,22,25).
What are the key properties of 2,2-difluoroethyl N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-phenylpyrazol-5-yl]carbamate?
2,2-difluoroethyl N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-phenylpyrazol-5-yl]carbamate has a molecular weight of 371.33 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-phenylpyrazol-5-yl]carbamate is sourced from PubChem (CID 169169625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).