1-butyl-3-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea

C15H22ClF3N4O — CID 19334021

IUPAC1-butyl-3-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea
SMILESCCCCNC(=O)NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1
InChIInChI=1S/C15H22ClF3N4O/c1-2-3-7-20-14(24)21-8-4-9-23-12(10-5-6-10)11(16)13(22-23)15(17,18)19/h10H,2-9H2,1H3,(H2,20,21,24)
InChIKeyUIYKBLYJHQCJPD-UHFFFAOYSA-N
MW366.82 g/mol
LogP3.92
Rot. Bonds8

About 1-butyl-3-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea

1-butyl-3-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea (PubChem CID 19334021) has the molecular formula C15H22ClF3N4O and a molecular weight of 366.82 g/mol. Its IUPAC name is 1-butyl-3-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea.

Molecular Properties

Compound Name1-butyl-3-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea
PubChem CID19334021
Molecular FormulaC15H22ClF3N4O
Molecular Weight366.82 g/mol
Exact Mass366.14
IUPAC Name1-butyl-3-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea
SMILESCCCCNC(=O)NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1
InChIInChI=1S/C15H22ClF3N4O/c1-2-3-7-20-14(24)21-8-4-9-23-12(10-5-6-10)11(16)13(22-23)15(17,18)19/h10H,2-9H2,1H3,(H2,20,21,24)
InChIKeyUIYKBLYJHQCJPD-UHFFFAOYSA-N
XLogP3.92
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.82
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea?
The IUPAC name of 1-butyl-3-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea (CID 19334021) is 1-butyl-3-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea.
What is the SMILES notation for 1-butyl-3-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea?
The canonical SMILES for 1-butyl-3-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea is CCCCNC(=O)NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1.
What is the InChIKey of 1-butyl-3-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea?
The InChIKey is UIYKBLYJHQCJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClF3N4O/c1-2-3-7-20-14(24)21-8-4-9-23-12(10-5-6-10)11(16)13(22-23)15(17,18)19/h10H,2-9H2,1H3,(H2,20,21,24).
What are the key properties of 1-butyl-3-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea?
1-butyl-3-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea has a molecular weight of 366.82 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea is sourced from PubChem (CID 19334021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).