[3-(difluoromethyl)cyclobutyl] N-[3-(3,3-difluorocyclopentyl)-1-methyl-4-propan-2-ylpyrazol-5-yl]carbamate

C18H25F4N3O2 — CID 169169322

IUPAC[3-(difluoromethyl)cyclobutyl] N-[3-(3,3-difluorocyclopentyl)-1-methyl-4-propan-2-ylpyrazol-5-yl]carbamate
SMILESCC(C)c1c(C2CCC(F)(F)C2)nn(C)c1NC(=O)OC1CC(C(F)F)C1
InChIInChI=1S/C18H25F4N3O2/c1-9(2)13-14(10-4-5-18(21,22)8-10)24-25(3)16(13)23-17(26)27-12-6-11(7-12)15(19)20/h9-12,15H,4-8H2,1-3H3,(H,23,26)
InChIKeyBLENWRPRLUGGMI-UHFFFAOYSA-N
MW391.41 g/mol
LogP5.04
Rot. Bonds5

About [3-(difluoromethyl)cyclobutyl] N-[3-(3,3-difluorocyclopentyl)-1-methyl-4-propan-2-ylpyrazol-5-yl]carbamate

[3-(difluoromethyl)cyclobutyl] N-[3-(3,3-difluorocyclopentyl)-1-methyl-4-propan-2-ylpyrazol-5-yl]carbamate (PubChem CID 169169322) has the molecular formula C18H25F4N3O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is [3-(difluoromethyl)cyclobutyl] N-[3-(3,3-difluorocyclopentyl)-1-methyl-4-propan-2-ylpyrazol-5-yl]carbamate.

Molecular Properties

Compound Name[3-(difluoromethyl)cyclobutyl] N-[3-(3,3-difluorocyclopentyl)-1-methyl-4-propan-2-ylpyrazol-5-yl]carbamate
PubChem CID169169322
Molecular FormulaC18H25F4N3O2
Molecular Weight391.41 g/mol
Exact Mass391.19
IUPAC Name[3-(difluoromethyl)cyclobutyl] N-[3-(3,3-difluorocyclopentyl)-1-methyl-4-propan-2-ylpyrazol-5-yl]carbamate
SMILESCC(C)c1c(C2CCC(F)(F)C2)nn(C)c1NC(=O)OC1CC(C(F)F)C1
InChIInChI=1S/C18H25F4N3O2/c1-9(2)13-14(10-4-5-18(21,22)8-10)24-25(3)16(13)23-17(26)27-12-6-11(7-12)15(19)20/h9-12,15H,4-8H2,1-3H3,(H,23,26)
InChIKeyBLENWRPRLUGGMI-UHFFFAOYSA-N
XLogP5.04
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.41
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)cyclobutyl] N-[3-(3,3-difluorocyclopentyl)-1-methyl-4-propan-2-ylpyrazol-5-yl]carbamate?
The IUPAC name of [3-(difluoromethyl)cyclobutyl] N-[3-(3,3-difluorocyclopentyl)-1-methyl-4-propan-2-ylpyrazol-5-yl]carbamate (CID 169169322) is [3-(difluoromethyl)cyclobutyl] N-[3-(3,3-difluorocyclopentyl)-1-methyl-4-propan-2-ylpyrazol-5-yl]carbamate.
What is the SMILES notation for [3-(difluoromethyl)cyclobutyl] N-[3-(3,3-difluorocyclopentyl)-1-methyl-4-propan-2-ylpyrazol-5-yl]carbamate?
The canonical SMILES for [3-(difluoromethyl)cyclobutyl] N-[3-(3,3-difluorocyclopentyl)-1-methyl-4-propan-2-ylpyrazol-5-yl]carbamate is CC(C)c1c(C2CCC(F)(F)C2)nn(C)c1NC(=O)OC1CC(C(F)F)C1.
What is the InChIKey of [3-(difluoromethyl)cyclobutyl] N-[3-(3,3-difluorocyclopentyl)-1-methyl-4-propan-2-ylpyrazol-5-yl]carbamate?
The InChIKey is BLENWRPRLUGGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F4N3O2/c1-9(2)13-14(10-4-5-18(21,22)8-10)24-25(3)16(13)23-17(26)27-12-6-11(7-12)15(19)20/h9-12,15H,4-8H2,1-3H3,(H,23,26).
What are the key properties of [3-(difluoromethyl)cyclobutyl] N-[3-(3,3-difluorocyclopentyl)-1-methyl-4-propan-2-ylpyrazol-5-yl]carbamate?
[3-(difluoromethyl)cyclobutyl] N-[3-(3,3-difluorocyclopentyl)-1-methyl-4-propan-2-ylpyrazol-5-yl]carbamate has a molecular weight of 391.41 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethyl)cyclobutyl] N-[3-(3,3-difluorocyclopentyl)-1-methyl-4-propan-2-ylpyrazol-5-yl]carbamate is sourced from PubChem (CID 169169322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).