(3,3-difluorocyclobutyl) N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-(3-methylphenyl)pyrazol-5-yl]carbamate

C20H21F4N3O2 — CID 169169471

IUPAC(3,3-difluorocyclobutyl) N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-(3-methylphenyl)pyrazol-5-yl]carbamate
SMILESCc1cccc(-c2c(C3CC(F)(F)C3)nn(C)c2NC(=O)OC2CC(F)(F)C2)c1
InChIInChI=1S/C20H21F4N3O2/c1-11-4-3-5-12(6-11)15-16(13-7-19(21,22)8-13)26-27(2)17(15)25-18(28)29-14-9-20(23,24)10-14/h3-6,13-14H,7-10H2,1-2H3,(H,25,28)
InChIKeyZLYXIYMGVXOKKH-UHFFFAOYSA-N
MW411.40 g/mol
LogP5.25
Rot. Bonds4

About (3,3-difluorocyclobutyl) N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-(3-methylphenyl)pyrazol-5-yl]carbamate

(3,3-difluorocyclobutyl) N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-(3-methylphenyl)pyrazol-5-yl]carbamate (PubChem CID 169169471) has the molecular formula C20H21F4N3O2 and a molecular weight of 411.40 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl) N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-(3-methylphenyl)pyrazol-5-yl]carbamate.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl) N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-(3-methylphenyl)pyrazol-5-yl]carbamate
PubChem CID169169471
Molecular FormulaC20H21F4N3O2
Molecular Weight411.40 g/mol
Exact Mass411.16
IUPAC Name(3,3-difluorocyclobutyl) N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-(3-methylphenyl)pyrazol-5-yl]carbamate
SMILESCc1cccc(-c2c(C3CC(F)(F)C3)nn(C)c2NC(=O)OC2CC(F)(F)C2)c1
InChIInChI=1S/C20H21F4N3O2/c1-11-4-3-5-12(6-11)15-16(13-7-19(21,22)8-13)26-27(2)17(15)25-18(28)29-14-9-20(23,24)10-14/h3-6,13-14H,7-10H2,1-2H3,(H,25,28)
InChIKeyZLYXIYMGVXOKKH-UHFFFAOYSA-N
XLogP5.25
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.40
LogP ≤ 55.25
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-[3-(3,3-difluorocyclobutyl)-1-methyl-4-(3-methylphenyl)pyrazol-5-yl]carbamate?
The IUPAC name of (3,3-difluorocyclobutyl) N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-(3-methylphenyl)pyrazol-5-yl]carbamate (CID 169169471) is (3,3-difluorocyclobutyl) N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-(3-methylphenyl)pyrazol-5-yl]carbamate.
What is the SMILES notation for (3,3-difluorocyclobutyl) N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-(3-methylphenyl)pyrazol-5-yl]carbamate?
The canonical SMILES for (3,3-difluorocyclobutyl) N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-(3-methylphenyl)pyrazol-5-yl]carbamate is Cc1cccc(-c2c(C3CC(F)(F)C3)nn(C)c2NC(=O)OC2CC(F)(F)C2)c1.
What is the InChIKey of (3,3-difluorocyclobutyl) N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-(3-methylphenyl)pyrazol-5-yl]carbamate?
The InChIKey is ZLYXIYMGVXOKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N3O2/c1-11-4-3-5-12(6-11)15-16(13-7-19(21,22)8-13)26-27(2)17(15)25-18(28)29-14-9-20(23,24)10-14/h3-6,13-14H,7-10H2,1-2H3,(H,25,28).
What are the key properties of (3,3-difluorocyclobutyl) N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-(3-methylphenyl)pyrazol-5-yl]carbamate?
(3,3-difluorocyclobutyl) N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-(3-methylphenyl)pyrazol-5-yl]carbamate has a molecular weight of 411.40 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl) N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-(3-methylphenyl)pyrazol-5-yl]carbamate is sourced from PubChem (CID 169169471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).