1-(3,5-dimethyl-1-propylpyrazol-4-yl)-3-(2,2,2-trifluoroethyl)urea

C11H17F3N4O — CID 118760853

IUPAC1-(3,5-dimethyl-1-propylpyrazol-4-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCCCn1nc(C)c(NC(=O)NCC(F)(F)F)c1C
InChIInChI=1S/C11H17F3N4O/c1-4-5-18-8(3)9(7(2)17-18)16-10(19)15-6-11(12,13)14/h4-6H2,1-3H3,(H2,15,16,19)
InChIKeyBYGPPAYPASIGQC-UHFFFAOYSA-N
MW278.28 g/mol
LogP2.59
Rot. Bonds4

About 1-(3,5-dimethyl-1-propylpyrazol-4-yl)-3-(2,2,2-trifluoroethyl)urea

1-(3,5-dimethyl-1-propylpyrazol-4-yl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 118760853) has the molecular formula C11H17F3N4O and a molecular weight of 278.28 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1-propylpyrazol-4-yl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(3,5-dimethyl-1-propylpyrazol-4-yl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID118760853
Molecular FormulaC11H17F3N4O
Molecular Weight278.28 g/mol
Exact Mass278.14
IUPAC Name1-(3,5-dimethyl-1-propylpyrazol-4-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCCCn1nc(C)c(NC(=O)NCC(F)(F)F)c1C
InChIInChI=1S/C11H17F3N4O/c1-4-5-18-8(3)9(7(2)17-18)16-10(19)15-6-11(12,13)14/h4-6H2,1-3H3,(H2,15,16,19)
InChIKeyBYGPPAYPASIGQC-UHFFFAOYSA-N
XLogP2.59
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1-propylpyrazol-4-yl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(3,5-dimethyl-1-propylpyrazol-4-yl)-3-(2,2,2-trifluoroethyl)urea (CID 118760853) is 1-(3,5-dimethyl-1-propylpyrazol-4-yl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(3,5-dimethyl-1-propylpyrazol-4-yl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(3,5-dimethyl-1-propylpyrazol-4-yl)-3-(2,2,2-trifluoroethyl)urea is CCCn1nc(C)c(NC(=O)NCC(F)(F)F)c1C.
What is the InChIKey of 1-(3,5-dimethyl-1-propylpyrazol-4-yl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is BYGPPAYPASIGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4O/c1-4-5-18-8(3)9(7(2)17-18)16-10(19)15-6-11(12,13)14/h4-6H2,1-3H3,(H2,15,16,19).
What are the key properties of 1-(3,5-dimethyl-1-propylpyrazol-4-yl)-3-(2,2,2-trifluoroethyl)urea?
1-(3,5-dimethyl-1-propylpyrazol-4-yl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 278.28 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1-propylpyrazol-4-yl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 118760853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).