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

C20H22F3N3O2 — CID 169169542

IUPAC(3-fluorocyclobutyl) 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)C2)c1
InChIInChI=1S/C20H22F3N3O2/c1-11-4-3-5-12(6-11)16-17(13-9-20(22,23)10-13)25-26(2)18(16)24-19(27)28-15-7-14(21)8-15/h3-6,13-15H,7-10H2,1-2H3,(H,24,27)
InChIKeyTWDBLORTIWDRDX-UHFFFAOYSA-N
MW393.41 g/mol
LogP4.96
Rot. Bonds4

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

(3-fluorocyclobutyl) N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-(3-methylphenyl)pyrazol-5-yl]carbamate (PubChem CID 169169542) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is (3-fluorocyclobutyl) N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-(3-methylphenyl)pyrazol-5-yl]carbamate.

Molecular Properties

Compound Name(3-fluorocyclobutyl) N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-(3-methylphenyl)pyrazol-5-yl]carbamate
PubChem CID169169542
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Name(3-fluorocyclobutyl) 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)C2)c1
InChIInChI=1S/C20H22F3N3O2/c1-11-4-3-5-12(6-11)16-17(13-9-20(22,23)10-13)25-26(2)18(16)24-19(27)28-15-7-14(21)8-15/h3-6,13-15H,7-10H2,1-2H3,(H,24,27)
InChIKeyTWDBLORTIWDRDX-UHFFFAOYSA-N
XLogP4.96
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-fluorocyclobutyl) N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-(3-methylphenyl)pyrazol-5-yl]carbamate?
The IUPAC name of (3-fluorocyclobutyl) N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-(3-methylphenyl)pyrazol-5-yl]carbamate (CID 169169542) is (3-fluorocyclobutyl) N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-(3-methylphenyl)pyrazol-5-yl]carbamate.
What is the SMILES notation for (3-fluorocyclobutyl) N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-(3-methylphenyl)pyrazol-5-yl]carbamate?
The canonical SMILES for (3-fluorocyclobutyl) 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)C2)c1.
What is the InChIKey of (3-fluorocyclobutyl) N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-(3-methylphenyl)pyrazol-5-yl]carbamate?
The InChIKey is TWDBLORTIWDRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c1-11-4-3-5-12(6-11)16-17(13-9-20(22,23)10-13)25-26(2)18(16)24-19(27)28-15-7-14(21)8-15/h3-6,13-15H,7-10H2,1-2H3,(H,24,27).
What are the key properties of (3-fluorocyclobutyl) N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-(3-methylphenyl)pyrazol-5-yl]carbamate?
(3-fluorocyclobutyl) N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-(3-methylphenyl)pyrazol-5-yl]carbamate has a molecular weight of 393.41 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorocyclobutyl) N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-(3-methylphenyl)pyrazol-5-yl]carbamate is sourced from PubChem (CID 169169542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).