1-methyl-1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea

C14H15F3N6O2S — CID 167936844

IUPAC1-methyl-1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea
SMILESCN(C(=O)Nc1cn[nH]c1-c1nccs1)C1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C14H15F3N6O2S/c1-22(9-2-4-23(12(9)24)7-14(15,16)17)13(25)20-8-6-19-21-10(8)11-18-3-5-26-11/h3,5-6,9H,2,4,7H2,1H3,(H,19,21)(H,20,25)
InChIKeyRUNLMSYCPDOJGX-UHFFFAOYSA-N
MW388.38 g/mol
LogP2.16
Rot. Bonds4

About 1-methyl-1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea

1-methyl-1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea (PubChem CID 167936844) has the molecular formula C14H15F3N6O2S and a molecular weight of 388.38 g/mol. Its IUPAC name is 1-methyl-1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-methyl-1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea
PubChem CID167936844
Molecular FormulaC14H15F3N6O2S
Molecular Weight388.38 g/mol
Exact Mass388.09
IUPAC Name1-methyl-1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea
SMILESCN(C(=O)Nc1cn[nH]c1-c1nccs1)C1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C14H15F3N6O2S/c1-22(9-2-4-23(12(9)24)7-14(15,16)17)13(25)20-8-6-19-21-10(8)11-18-3-5-26-11/h3,5-6,9H,2,4,7H2,1H3,(H,19,21)(H,20,25)
InChIKeyRUNLMSYCPDOJGX-UHFFFAOYSA-N
XLogP2.16
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea?
The IUPAC name of 1-methyl-1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea (CID 167936844) is 1-methyl-1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea.
What is the SMILES notation for 1-methyl-1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea?
The canonical SMILES for 1-methyl-1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea is CN(C(=O)Nc1cn[nH]c1-c1nccs1)C1CCN(CC(F)(F)F)C1=O.
What is the InChIKey of 1-methyl-1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea?
The InChIKey is RUNLMSYCPDOJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N6O2S/c1-22(9-2-4-23(12(9)24)7-14(15,16)17)13(25)20-8-6-19-21-10(8)11-18-3-5-26-11/h3,5-6,9H,2,4,7H2,1H3,(H,19,21)(H,20,25).
What are the key properties of 1-methyl-1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea?
1-methyl-1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea has a molecular weight of 388.38 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea is sourced from PubChem (CID 167936844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).