1-[1-cyclobutyl-3-(3,3-difluoro-1-methylcyclobutyl)-4-methylpyrazol-5-yl]-3-(3,3-difluorocyclobutyl)urea

C18H24F4N4O — CID 169169652

IUPAC1-[1-cyclobutyl-3-(3,3-difluoro-1-methylcyclobutyl)-4-methylpyrazol-5-yl]-3-(3,3-difluorocyclobutyl)urea
SMILESCc1c(C2(C)CC(F)(F)C2)nn(C2CCC2)c1NC(=O)NC1CC(F)(F)C1
InChIInChI=1S/C18H24F4N4O/c1-10-13(16(2)8-18(21,22)9-16)25-26(12-4-3-5-12)14(10)24-15(27)23-11-6-17(19,20)7-11/h11-12H,3-9H2,1-2H3,(H2,23,24,27)
InChIKeyQTWMDBLTCYZOPV-UHFFFAOYSA-N
MW388.41 g/mol
LogP4.52
Rot. Bonds4

About 1-[1-cyclobutyl-3-(3,3-difluoro-1-methylcyclobutyl)-4-methylpyrazol-5-yl]-3-(3,3-difluorocyclobutyl)urea

1-[1-cyclobutyl-3-(3,3-difluoro-1-methylcyclobutyl)-4-methylpyrazol-5-yl]-3-(3,3-difluorocyclobutyl)urea (PubChem CID 169169652) has the molecular formula C18H24F4N4O and a molecular weight of 388.41 g/mol. Its IUPAC name is 1-[1-cyclobutyl-3-(3,3-difluoro-1-methylcyclobutyl)-4-methylpyrazol-5-yl]-3-(3,3-difluorocyclobutyl)urea.

Molecular Properties

Compound Name1-[1-cyclobutyl-3-(3,3-difluoro-1-methylcyclobutyl)-4-methylpyrazol-5-yl]-3-(3,3-difluorocyclobutyl)urea
PubChem CID169169652
Molecular FormulaC18H24F4N4O
Molecular Weight388.41 g/mol
Exact Mass388.19
IUPAC Name1-[1-cyclobutyl-3-(3,3-difluoro-1-methylcyclobutyl)-4-methylpyrazol-5-yl]-3-(3,3-difluorocyclobutyl)urea
SMILESCc1c(C2(C)CC(F)(F)C2)nn(C2CCC2)c1NC(=O)NC1CC(F)(F)C1
InChIInChI=1S/C18H24F4N4O/c1-10-13(16(2)8-18(21,22)9-16)25-26(12-4-3-5-12)14(10)24-15(27)23-11-6-17(19,20)7-11/h11-12H,3-9H2,1-2H3,(H2,23,24,27)
InChIKeyQTWMDBLTCYZOPV-UHFFFAOYSA-N
XLogP4.52
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-cyclobutyl-3-(3,3-difluoro-1-methylcyclobutyl)-4-methylpyrazol-5-yl]-3-(3,3-difluorocyclobutyl)urea?
The IUPAC name of 1-[1-cyclobutyl-3-(3,3-difluoro-1-methylcyclobutyl)-4-methylpyrazol-5-yl]-3-(3,3-difluorocyclobutyl)urea (CID 169169652) is 1-[1-cyclobutyl-3-(3,3-difluoro-1-methylcyclobutyl)-4-methylpyrazol-5-yl]-3-(3,3-difluorocyclobutyl)urea.
What is the SMILES notation for 1-[1-cyclobutyl-3-(3,3-difluoro-1-methylcyclobutyl)-4-methylpyrazol-5-yl]-3-(3,3-difluorocyclobutyl)urea?
The canonical SMILES for 1-[1-cyclobutyl-3-(3,3-difluoro-1-methylcyclobutyl)-4-methylpyrazol-5-yl]-3-(3,3-difluorocyclobutyl)urea is Cc1c(C2(C)CC(F)(F)C2)nn(C2CCC2)c1NC(=O)NC1CC(F)(F)C1.
What is the InChIKey of 1-[1-cyclobutyl-3-(3,3-difluoro-1-methylcyclobutyl)-4-methylpyrazol-5-yl]-3-(3,3-difluorocyclobutyl)urea?
The InChIKey is QTWMDBLTCYZOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F4N4O/c1-10-13(16(2)8-18(21,22)9-16)25-26(12-4-3-5-12)14(10)24-15(27)23-11-6-17(19,20)7-11/h11-12H,3-9H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-[1-cyclobutyl-3-(3,3-difluoro-1-methylcyclobutyl)-4-methylpyrazol-5-yl]-3-(3,3-difluorocyclobutyl)urea?
1-[1-cyclobutyl-3-(3,3-difluoro-1-methylcyclobutyl)-4-methylpyrazol-5-yl]-3-(3,3-difluorocyclobutyl)urea has a molecular weight of 388.41 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-cyclobutyl-3-(3,3-difluoro-1-methylcyclobutyl)-4-methylpyrazol-5-yl]-3-(3,3-difluorocyclobutyl)urea is sourced from PubChem (CID 169169652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).