1-(5-ethyl-4-methyl-1H-pyrazol-3-yl)-3-(2,2,2-trifluoroethyl)urea

C9H13F3N4O — CID 56786023

IUPAC1-(5-ethyl-4-methyl-1H-pyrazol-3-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCCc1[nH]nc(NC(=O)NCC(F)(F)F)c1C
InChIInChI=1S/C9H13F3N4O/c1-3-6-5(2)7(16-15-6)14-8(17)13-4-9(10,11)12/h3-4H2,1-2H3,(H3,13,14,15,16,17)
InChIKeyXEIDNKFBTOUIKF-UHFFFAOYSA-N
MW250.22 g/mol
LogP1.96
Rot. Bonds3

About 1-(5-ethyl-4-methyl-1H-pyrazol-3-yl)-3-(2,2,2-trifluoroethyl)urea

1-(5-ethyl-4-methyl-1H-pyrazol-3-yl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 56786023) has the molecular formula C9H13F3N4O and a molecular weight of 250.22 g/mol. Its IUPAC name is 1-(5-ethyl-4-methyl-1H-pyrazol-3-yl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(5-ethyl-4-methyl-1H-pyrazol-3-yl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID56786023
Molecular FormulaC9H13F3N4O
Molecular Weight250.22 g/mol
Exact Mass250.10
IUPAC Name1-(5-ethyl-4-methyl-1H-pyrazol-3-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCCc1[nH]nc(NC(=O)NCC(F)(F)F)c1C
InChIInChI=1S/C9H13F3N4O/c1-3-6-5(2)7(16-15-6)14-8(17)13-4-9(10,11)12/h3-4H2,1-2H3,(H3,13,14,15,16,17)
InChIKeyXEIDNKFBTOUIKF-UHFFFAOYSA-N
XLogP1.96
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-4-methyl-1H-pyrazol-3-yl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(5-ethyl-4-methyl-1H-pyrazol-3-yl)-3-(2,2,2-trifluoroethyl)urea (CID 56786023) is 1-(5-ethyl-4-methyl-1H-pyrazol-3-yl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(5-ethyl-4-methyl-1H-pyrazol-3-yl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(5-ethyl-4-methyl-1H-pyrazol-3-yl)-3-(2,2,2-trifluoroethyl)urea is CCc1[nH]nc(NC(=O)NCC(F)(F)F)c1C.
What is the InChIKey of 1-(5-ethyl-4-methyl-1H-pyrazol-3-yl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is XEIDNKFBTOUIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O/c1-3-6-5(2)7(16-15-6)14-8(17)13-4-9(10,11)12/h3-4H2,1-2H3,(H3,13,14,15,16,17).
What are the key properties of 1-(5-ethyl-4-methyl-1H-pyrazol-3-yl)-3-(2,2,2-trifluoroethyl)urea?
1-(5-ethyl-4-methyl-1H-pyrazol-3-yl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 250.22 g/mol, XLogP of 1.96, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-4-methyl-1H-pyrazol-3-yl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 56786023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).