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

C17H17F4N3O2 — CID 170135997

IUPAC2,2-difluoroethyl N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]carbamate
SMILESCc1c(C2CC(F)(F)C2)nn(-c2ccccc2)c1NC(=O)OCC(F)F
InChIInChI=1S/C17H17F4N3O2/c1-10-14(11-7-17(20,21)8-11)23-24(12-5-3-2-4-6-12)15(10)22-16(25)26-9-13(18)19/h2-6,11,13H,7-9H2,1H3,(H,22,25)
InChIKeyZQEGAZYAIGDRQC-UHFFFAOYSA-N
MW371.33 g/mol
LogP4.51
Rot. Bonds5

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

2,2-difluoroethyl N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]carbamate (PubChem CID 170135997) has the molecular formula C17H17F4N3O2 and a molecular weight of 371.33 g/mol. Its IUPAC name is 2,2-difluoroethyl N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]carbamate.

Molecular Properties

Compound Name2,2-difluoroethyl N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]carbamate
PubChem CID170135997
Molecular FormulaC17H17F4N3O2
Molecular Weight371.33 g/mol
Exact Mass371.13
IUPAC Name2,2-difluoroethyl N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]carbamate
SMILESCc1c(C2CC(F)(F)C2)nn(-c2ccccc2)c1NC(=O)OCC(F)F
InChIInChI=1S/C17H17F4N3O2/c1-10-14(11-7-17(20,21)8-11)23-24(12-5-3-2-4-6-12)15(10)22-16(25)26-9-13(18)19/h2-6,11,13H,7-9H2,1H3,(H,22,25)
InChIKeyZQEGAZYAIGDRQC-UHFFFAOYSA-N
XLogP4.51
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 ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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phenyl N-[3-[(2S)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]carbamate
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4-[[(5-cyclopropyl-4-methyl-2-phenylpyrazol-3-yl)amino]methyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]carbamate?
The IUPAC name of 2,2-difluoroethyl N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]carbamate (CID 170135997) is 2,2-difluoroethyl N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]carbamate.
What is the SMILES notation for 2,2-difluoroethyl N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]carbamate?
The canonical SMILES for 2,2-difluoroethyl N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]carbamate is Cc1c(C2CC(F)(F)C2)nn(-c2ccccc2)c1NC(=O)OCC(F)F.
What is the InChIKey of 2,2-difluoroethyl N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]carbamate?
The InChIKey is ZQEGAZYAIGDRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4N3O2/c1-10-14(11-7-17(20,21)8-11)23-24(12-5-3-2-4-6-12)15(10)22-16(25)26-9-13(18)19/h2-6,11,13H,7-9H2,1H3,(H,22,25).
What are the key properties of 2,2-difluoroethyl N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]carbamate?
2,2-difluoroethyl N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]carbamate has a molecular weight of 371.33 g/mol, XLogP of 4.51, 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-[5-(3,3-difluorocyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]carbamate is sourced from PubChem (CID 170135997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).