1-[1-methyl-3-(3-methylbutyl)pyrazol-5-yl]-3-[(3S,5S)-5-(trifluoromethyl)oxolan-3-yl]urea

C15H23F3N4O2 — CID 167911913

IUPAC1-[1-methyl-3-(3-methylbutyl)pyrazol-5-yl]-3-[(3S,5S)-5-(trifluoromethyl)oxolan-3-yl]urea
SMILESCC(C)CCc1cc(NC(=O)N[C@@H]2CO[C@H](C(F)(F)F)C2)n(C)n1
InChIInChI=1S/C15H23F3N4O2/c1-9(2)4-5-10-7-13(22(3)21-10)20-14(23)19-11-6-12(24-8-11)15(16,17)18/h7,9,11-12H,4-6,8H2,1-3H3,(H2,19,20,23)/t11-,12-/m0/s1
InChIKeyHVRUULDEJFWJPX-RYUDHWBXSA-N
MW348.37 g/mol
LogP2.85
Rot. Bonds5

About 1-[1-methyl-3-(3-methylbutyl)pyrazol-5-yl]-3-[(3S,5S)-5-(trifluoromethyl)oxolan-3-yl]urea

1-[1-methyl-3-(3-methylbutyl)pyrazol-5-yl]-3-[(3S,5S)-5-(trifluoromethyl)oxolan-3-yl]urea (PubChem CID 167911913) has the molecular formula C15H23F3N4O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is 1-[1-methyl-3-(3-methylbutyl)pyrazol-5-yl]-3-[(3S,5S)-5-(trifluoromethyl)oxolan-3-yl]urea.

Molecular Properties

Compound Name1-[1-methyl-3-(3-methylbutyl)pyrazol-5-yl]-3-[(3S,5S)-5-(trifluoromethyl)oxolan-3-yl]urea
PubChem CID167911913
Molecular FormulaC15H23F3N4O2
Molecular Weight348.37 g/mol
Exact Mass348.18
IUPAC Name1-[1-methyl-3-(3-methylbutyl)pyrazol-5-yl]-3-[(3S,5S)-5-(trifluoromethyl)oxolan-3-yl]urea
SMILESCC(C)CCc1cc(NC(=O)N[C@@H]2CO[C@H](C(F)(F)F)C2)n(C)n1
InChIInChI=1S/C15H23F3N4O2/c1-9(2)4-5-10-7-13(22(3)21-10)20-14(23)19-11-6-12(24-8-11)15(16,17)18/h7,9,11-12H,4-6,8H2,1-3H3,(H2,19,20,23)/t11-,12-/m0/s1
InChIKeyHVRUULDEJFWJPX-RYUDHWBXSA-N
XLogP2.85
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-3-(3-methylbutyl)pyrazol-5-yl]-3-[(3S,5S)-5-(trifluoromethyl)oxolan-3-yl]urea?
The IUPAC name of 1-[1-methyl-3-(3-methylbutyl)pyrazol-5-yl]-3-[(3S,5S)-5-(trifluoromethyl)oxolan-3-yl]urea (CID 167911913) is 1-[1-methyl-3-(3-methylbutyl)pyrazol-5-yl]-3-[(3S,5S)-5-(trifluoromethyl)oxolan-3-yl]urea.
What is the SMILES notation for 1-[1-methyl-3-(3-methylbutyl)pyrazol-5-yl]-3-[(3S,5S)-5-(trifluoromethyl)oxolan-3-yl]urea?
The canonical SMILES for 1-[1-methyl-3-(3-methylbutyl)pyrazol-5-yl]-3-[(3S,5S)-5-(trifluoromethyl)oxolan-3-yl]urea is CC(C)CCc1cc(NC(=O)N[C@@H]2CO[C@H](C(F)(F)F)C2)n(C)n1.
What is the InChIKey of 1-[1-methyl-3-(3-methylbutyl)pyrazol-5-yl]-3-[(3S,5S)-5-(trifluoromethyl)oxolan-3-yl]urea?
The InChIKey is HVRUULDEJFWJPX-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H23F3N4O2/c1-9(2)4-5-10-7-13(22(3)21-10)20-14(23)19-11-6-12(24-8-11)15(16,17)18/h7,9,11-12H,4-6,8H2,1-3H3,(H2,19,20,23)/t11-,12-/m0/s1.
What are the key properties of 1-[1-methyl-3-(3-methylbutyl)pyrazol-5-yl]-3-[(3S,5S)-5-(trifluoromethyl)oxolan-3-yl]urea?
1-[1-methyl-3-(3-methylbutyl)pyrazol-5-yl]-3-[(3S,5S)-5-(trifluoromethyl)oxolan-3-yl]urea has a molecular weight of 348.37 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-3-(3-methylbutyl)pyrazol-5-yl]-3-[(3S,5S)-5-(trifluoromethyl)oxolan-3-yl]urea is sourced from PubChem (CID 167911913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).