1-(3-pyrazol-1-ylpropyl)-3-(2,2,2-trifluoroethyl)urea

C9H13F3N4O — CID 113223590

IUPAC1-(3-pyrazol-1-ylpropyl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCCCn1cccn1)NCC(F)(F)F
InChIInChI=1S/C9H13F3N4O/c10-9(11,12)7-14-8(17)13-3-1-5-16-6-2-4-15-16/h2,4,6H,1,3,5,7H2,(H2,13,14,17)
InChIKeyDZKPTQJZCUOUGN-UHFFFAOYSA-N
MW250.22 g/mol
LogP1.13
Rot. Bonds5

About 1-(3-pyrazol-1-ylpropyl)-3-(2,2,2-trifluoroethyl)urea

1-(3-pyrazol-1-ylpropyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 113223590) has the molecular formula C9H13F3N4O and a molecular weight of 250.22 g/mol. Its IUPAC name is 1-(3-pyrazol-1-ylpropyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(3-pyrazol-1-ylpropyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID113223590
Molecular FormulaC9H13F3N4O
Molecular Weight250.22 g/mol
Exact Mass250.10
IUPAC Name1-(3-pyrazol-1-ylpropyl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCCCn1cccn1)NCC(F)(F)F
InChIInChI=1S/C9H13F3N4O/c10-9(11,12)7-14-8(17)13-3-1-5-16-6-2-4-15-16/h2,4,6H,1,3,5,7H2,(H2,13,14,17)
InChIKeyDZKPTQJZCUOUGN-UHFFFAOYSA-N
XLogP1.13
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 51.13
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

2-hydroxy-3-(3-pyrazol-1-ylpropylcarbamoylamino)propanoic acid
CID 113413056
2-hydroxy-2-methyl-3-(2-pyrazol-1-ylethylcarbamoylamino)propanoic acid
CID 66176150
1-(2-hydroxypentyl)-3-(3-pyrazol-1-ylpropyl)urea
CID 111337992
tert-butyl N-(3-pyrazol-1-ylpropyl)carbamate
CID 69176267
2-methyl-3-pyrazol-1-yl-N-(3-pyrazol-1-ylpropyl)propanamide
CID 131920894
1-(3-pyrazol-1-ylpropyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea
CID 87010339
1-(furan-2-ylmethyl)-3-(3-pyrazol-1-ylpropyl)urea
CID 47176690
2-(tert-butylamino)-N-(3-pyrazol-1-ylpropyl)acetamide
CID 112685077
1-(3-pyrazol-1-ylpropyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 86931524
2-(2-pyrazol-1-ylethylcarbamoylamino)acetic acid
CID 61461230
1-(5-chloro-2-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea
CID 47199081
3-methoxy-4-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid
CID 103159909

Frequently Asked Questions

What is the IUPAC name of 1-(3-pyrazol-1-ylpropyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(3-pyrazol-1-ylpropyl)-3-(2,2,2-trifluoroethyl)urea (CID 113223590) is 1-(3-pyrazol-1-ylpropyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(3-pyrazol-1-ylpropyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(3-pyrazol-1-ylpropyl)-3-(2,2,2-trifluoroethyl)urea is O=C(NCCCn1cccn1)NCC(F)(F)F.
What is the InChIKey of 1-(3-pyrazol-1-ylpropyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is DZKPTQJZCUOUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O/c10-9(11,12)7-14-8(17)13-3-1-5-16-6-2-4-15-16/h2,4,6H,1,3,5,7H2,(H2,13,14,17).
What are the key properties of 1-(3-pyrazol-1-ylpropyl)-3-(2,2,2-trifluoroethyl)urea?
1-(3-pyrazol-1-ylpropyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 250.22 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pyrazol-1-ylpropyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 113223590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).