[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]carbamic acid

C13H19F2N3O2 — CID 169169339

IUPAC[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]carbamic acid
SMILESCc1c(C2CC(F)(F)C2)nn(C(C)(C)C)c1NC(=O)O
InChIInChI=1S/C13H19F2N3O2/c1-7-9(8-5-13(14,15)6-8)17-18(12(2,3)4)10(7)16-11(19)20/h8,16H,5-6H2,1-4H3,(H,19,20)
InChIKeyUJTSYEZNOPJNHB-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.55
Rot. Bonds2

About [2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]carbamic acid

[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]carbamic acid (PubChem CID 169169339) has the molecular formula C13H19F2N3O2 and a molecular weight of 287.31 g/mol. Its IUPAC name is [2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]carbamic acid.

Molecular Properties

Compound Name[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]carbamic acid
PubChem CID169169339
Molecular FormulaC13H19F2N3O2
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]carbamic acid
SMILESCc1c(C2CC(F)(F)C2)nn(C(C)(C)C)c1NC(=O)O
InChIInChI=1S/C13H19F2N3O2/c1-7-9(8-5-13(14,15)6-8)17-18(12(2,3)4)10(7)16-11(19)20/h8,16H,5-6H2,1-4H3,(H,19,20)
InChIKeyUJTSYEZNOPJNHB-UHFFFAOYSA-N
XLogP3.55
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]carbamic acid?
The IUPAC name of [2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]carbamic acid (CID 169169339) is [2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]carbamic acid.
What is the SMILES notation for [2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]carbamic acid?
The canonical SMILES for [2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]carbamic acid is Cc1c(C2CC(F)(F)C2)nn(C(C)(C)C)c1NC(=O)O.
What is the InChIKey of [2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]carbamic acid?
The InChIKey is UJTSYEZNOPJNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O2/c1-7-9(8-5-13(14,15)6-8)17-18(12(2,3)4)10(7)16-11(19)20/h8,16H,5-6H2,1-4H3,(H,19,20).
What are the key properties of [2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]carbamic acid?
[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]carbamic acid has a molecular weight of 287.31 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]carbamic acid is sourced from PubChem (CID 169169339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).