2,2-dimethylpropyl N-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]carbamate

C18H27F2N3O2 — CID 169169363

IUPAC2,2-dimethylpropyl N-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]carbamate
SMILESCn1nc(C2CC(F)(F)C2)c(C2CCC2)c1NC(=O)OCC(C)(C)C
InChIInChI=1S/C18H27F2N3O2/c1-17(2,3)10-25-16(24)21-15-13(11-6-5-7-11)14(22-23(15)4)12-8-18(19,20)9-12/h11-12H,5-10H2,1-4H3,(H,21,24)
InChIKeyLOPVYLXGKXWOGS-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.79
Rot. Bonds4

About 2,2-dimethylpropyl N-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]carbamate

2,2-dimethylpropyl N-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]carbamate (PubChem CID 169169363) has the molecular formula C18H27F2N3O2 and a molecular weight of 355.43 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]carbamate.

Molecular Properties

Compound Name2,2-dimethylpropyl N-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]carbamate
PubChem CID169169363
Molecular FormulaC18H27F2N3O2
Molecular Weight355.43 g/mol
Exact Mass355.21
IUPAC Name2,2-dimethylpropyl N-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]carbamate
SMILESCn1nc(C2CC(F)(F)C2)c(C2CCC2)c1NC(=O)OCC(C)(C)C
InChIInChI=1S/C18H27F2N3O2/c1-17(2,3)10-25-16(24)21-15-13(11-6-5-7-11)14(22-23(15)4)12-8-18(19,20)9-12/h11-12H,5-10H2,1-4H3,(H,21,24)
InChIKeyLOPVYLXGKXWOGS-UHFFFAOYSA-N
XLogP4.79
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]carbamate?
The IUPAC name of 2,2-dimethylpropyl N-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]carbamate (CID 169169363) is 2,2-dimethylpropyl N-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]carbamate.
What is the SMILES notation for 2,2-dimethylpropyl N-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]carbamate?
The canonical SMILES for 2,2-dimethylpropyl N-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]carbamate is Cn1nc(C2CC(F)(F)C2)c(C2CCC2)c1NC(=O)OCC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl N-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]carbamate?
The InChIKey is LOPVYLXGKXWOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N3O2/c1-17(2,3)10-25-16(24)21-15-13(11-6-5-7-11)14(22-23(15)4)12-8-18(19,20)9-12/h11-12H,5-10H2,1-4H3,(H,21,24).
What are the key properties of 2,2-dimethylpropyl N-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]carbamate?
2,2-dimethylpropyl N-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]carbamate has a molecular weight of 355.43 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl N-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]carbamate is sourced from PubChem (CID 169169363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).