3-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-1-(fluoromethyl)-1-methylurea

C15H21F3N4O — CID 169169560

IUPAC3-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-1-(fluoromethyl)-1-methylurea
SMILESCN(CF)C(=O)Nc1c(C2CCC2)c(C2CC(F)(F)C2)nn1C
InChIInChI=1S/C15H21F3N4O/c1-21(8-16)14(23)19-13-11(9-4-3-5-9)12(20-22(13)2)10-6-15(17,18)7-10/h9-10H,3-8H2,1-2H3,(H,19,23)
InChIKeyMIQBUIISYZNNNB-UHFFFAOYSA-N
MW330.35 g/mol
LogP3.59
Rot. Bonds4

About 3-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-1-(fluoromethyl)-1-methylurea

3-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-1-(fluoromethyl)-1-methylurea (PubChem CID 169169560) has the molecular formula C15H21F3N4O and a molecular weight of 330.35 g/mol. Its IUPAC name is 3-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-1-(fluoromethyl)-1-methylurea.

Molecular Properties

Compound Name3-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-1-(fluoromethyl)-1-methylurea
PubChem CID169169560
Molecular FormulaC15H21F3N4O
Molecular Weight330.35 g/mol
Exact Mass330.17
IUPAC Name3-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-1-(fluoromethyl)-1-methylurea
SMILESCN(CF)C(=O)Nc1c(C2CCC2)c(C2CC(F)(F)C2)nn1C
InChIInChI=1S/C15H21F3N4O/c1-21(8-16)14(23)19-13-11(9-4-3-5-9)12(20-22(13)2)10-6-15(17,18)7-10/h9-10H,3-8H2,1-2H3,(H,19,23)
InChIKeyMIQBUIISYZNNNB-UHFFFAOYSA-N
XLogP3.59
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-1-(fluoromethyl)-1-methylurea?
The IUPAC name of 3-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-1-(fluoromethyl)-1-methylurea (CID 169169560) is 3-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-1-(fluoromethyl)-1-methylurea.
What is the SMILES notation for 3-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-1-(fluoromethyl)-1-methylurea?
The canonical SMILES for 3-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-1-(fluoromethyl)-1-methylurea is CN(CF)C(=O)Nc1c(C2CCC2)c(C2CC(F)(F)C2)nn1C.
What is the InChIKey of 3-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-1-(fluoromethyl)-1-methylurea?
The InChIKey is MIQBUIISYZNNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O/c1-21(8-16)14(23)19-13-11(9-4-3-5-9)12(20-22(13)2)10-6-15(17,18)7-10/h9-10H,3-8H2,1-2H3,(H,19,23).
What are the key properties of 3-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-1-(fluoromethyl)-1-methylurea?
3-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-1-(fluoromethyl)-1-methylurea has a molecular weight of 330.35 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-1-(fluoromethyl)-1-methylurea is sourced from PubChem (CID 169169560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).