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

C18H24F4N4O — CID 172633751

IUPAC3-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-1-(3,3-difluorocyclobutyl)-1-methylurea
SMILESCN(C(=O)Nc1c(C2CCC2)c(C2CC(F)(F)C2)nn1C)C1CC(F)(F)C1
InChIInChI=1S/C18H24F4N4O/c1-25(12-8-18(21,22)9-12)16(27)23-15-13(10-4-3-5-10)14(24-26(15)2)11-6-17(19,20)7-11/h10-12H,3-9H2,1-2H3,(H,23,27)
InChIKeyYSLYFKPBHYHJAY-UHFFFAOYSA-N
MW388.41 g/mol
LogP4.46
Rot. Bonds4

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

3-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-1-(3,3-difluorocyclobutyl)-1-methylurea (PubChem CID 172633751) has the molecular formula C18H24F4N4O and a molecular weight of 388.41 g/mol. Its IUPAC name is 3-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-1-(3,3-difluorocyclobutyl)-1-methylurea.

Molecular Properties

Compound Name3-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-1-(3,3-difluorocyclobutyl)-1-methylurea
PubChem CID172633751
Molecular FormulaC18H24F4N4O
Molecular Weight388.41 g/mol
Exact Mass388.19
IUPAC Name3-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-1-(3,3-difluorocyclobutyl)-1-methylurea
SMILESCN(C(=O)Nc1c(C2CCC2)c(C2CC(F)(F)C2)nn1C)C1CC(F)(F)C1
InChIInChI=1S/C18H24F4N4O/c1-25(12-8-18(21,22)9-12)16(27)23-15-13(10-4-3-5-10)14(24-26(15)2)11-6-17(19,20)7-11/h10-12H,3-9H2,1-2H3,(H,23,27)
InChIKeyYSLYFKPBHYHJAY-UHFFFAOYSA-N
XLogP4.46
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-(3,3-difluorocyclobutyl)-1-methylurea?
The IUPAC name of 3-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-1-(3,3-difluorocyclobutyl)-1-methylurea (CID 172633751) is 3-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-1-(3,3-difluorocyclobutyl)-1-methylurea.
What is the SMILES notation for 3-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-1-(3,3-difluorocyclobutyl)-1-methylurea?
The canonical SMILES for 3-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-1-(3,3-difluorocyclobutyl)-1-methylurea is CN(C(=O)Nc1c(C2CCC2)c(C2CC(F)(F)C2)nn1C)C1CC(F)(F)C1.
What is the InChIKey of 3-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-1-(3,3-difluorocyclobutyl)-1-methylurea?
The InChIKey is YSLYFKPBHYHJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F4N4O/c1-25(12-8-18(21,22)9-12)16(27)23-15-13(10-4-3-5-10)14(24-26(15)2)11-6-17(19,20)7-11/h10-12H,3-9H2,1-2H3,(H,23,27).
What are the key properties of 3-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-1-(3,3-difluorocyclobutyl)-1-methylurea?
3-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-1-(3,3-difluorocyclobutyl)-1-methylurea has a molecular weight of 388.41 g/mol, XLogP of 4.46, 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-(3,3-difluorocyclobutyl)-1-methylurea is sourced from PubChem (CID 172633751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).