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

C15H23F3N4O — CID 19334007

IUPAC1-butyl-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea
SMILESCCCCNC(=O)NCCCn1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C15H23F3N4O/c1-2-3-7-19-14(23)20-8-4-9-22-12(11-5-6-11)10-13(21-22)15(16,17)18/h10-11H,2-9H2,1H3,(H2,19,20,23)
InChIKeySIXUHQBPPOJERJ-UHFFFAOYSA-N
MW332.37 g/mol
LogP3.27
Rot. Bonds8

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

1-butyl-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea (PubChem CID 19334007) has the molecular formula C15H23F3N4O and a molecular weight of 332.37 g/mol. Its IUPAC name is 1-butyl-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea.

Molecular Properties

Compound Name1-butyl-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea
PubChem CID19334007
Molecular FormulaC15H23F3N4O
Molecular Weight332.37 g/mol
Exact Mass332.18
IUPAC Name1-butyl-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea
SMILESCCCCNC(=O)NCCCn1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C15H23F3N4O/c1-2-3-7-19-14(23)20-8-4-9-22-12(11-5-6-11)10-13(21-22)15(16,17)18/h10-11H,2-9H2,1H3,(H2,19,20,23)
InChIKeySIXUHQBPPOJERJ-UHFFFAOYSA-N
XLogP3.27
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 53.27
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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Related Compounds

3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide
CID 19563954
1-cyclohexyl-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea
CID 19334011
1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(4-fluorophenyl)urea
CID 17374525
1-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-(2-methoxyethyl)urea
CID 71807788
N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]propanamide
CID 121139501
N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19279711
4-chloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 4769806
N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 4769583
N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-fluorobenzamide
CID 19297898
N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-methylpyrazole-3-carboxamide
CID 17020642
4-bromo-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 4769624
1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methoxyethyl)thiourea
CID 19334347

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea?
The IUPAC name of 1-butyl-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea (CID 19334007) is 1-butyl-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea.
What is the SMILES notation for 1-butyl-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea?
The canonical SMILES for 1-butyl-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea is CCCCNC(=O)NCCCn1nc(C(F)(F)F)cc1C1CC1.
What is the InChIKey of 1-butyl-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea?
The InChIKey is SIXUHQBPPOJERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N4O/c1-2-3-7-19-14(23)20-8-4-9-22-12(11-5-6-11)10-13(21-22)15(16,17)18/h10-11H,2-9H2,1H3,(H2,19,20,23).
What are the key properties of 1-butyl-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea?
1-butyl-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea has a molecular weight of 332.37 g/mol, XLogP of 3.27, 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-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea is sourced from PubChem (CID 19334007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).