1-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea

C17H18F4N4O — CID 169169784

IUPAC1-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESCn1nc(NC(=O)NCC(F)(F)F)c(C2CCC2)c1-c1ccc(F)cc1
InChIInChI=1S/C17H18F4N4O/c1-25-14(11-5-7-12(18)8-6-11)13(10-3-2-4-10)15(24-25)23-16(26)22-9-17(19,20)21/h5-8,10H,2-4,9H2,1H3,(H2,22,23,24,26)
InChIKeyLDIHMLZZLBHRLS-UHFFFAOYSA-N
MW370.35 g/mol
LogP4.18
Rot. Bonds4

About 1-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea

1-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 169169784) has the molecular formula C17H18F4N4O and a molecular weight of 370.35 g/mol. Its IUPAC name is 1-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID169169784
Molecular FormulaC17H18F4N4O
Molecular Weight370.35 g/mol
Exact Mass370.14
IUPAC Name1-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESCn1nc(NC(=O)NCC(F)(F)F)c(C2CCC2)c1-c1ccc(F)cc1
InChIInChI=1S/C17H18F4N4O/c1-25-14(11-5-7-12(18)8-6-11)13(10-3-2-4-10)15(24-25)23-16(26)22-9-17(19,20)21/h5-8,10H,2-4,9H2,1H3,(H2,22,23,24,26)
InChIKeyLDIHMLZZLBHRLS-UHFFFAOYSA-N
XLogP4.18
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea (CID 169169784) is 1-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea is Cn1nc(NC(=O)NCC(F)(F)F)c(C2CCC2)c1-c1ccc(F)cc1.
What is the InChIKey of 1-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is LDIHMLZZLBHRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F4N4O/c1-25-14(11-5-7-12(18)8-6-11)13(10-3-2-4-10)15(24-25)23-16(26)22-9-17(19,20)21/h5-8,10H,2-4,9H2,1H3,(H2,22,23,24,26).
What are the key properties of 1-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea?
1-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 370.35 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 169169784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).