3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-1-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea

C13H14F3N5OS — CID 167917965

IUPAC3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-1-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
SMILESCN(Cc1nc(C(F)(F)F)cs1)C(=O)Nc1cc2n(n1)CCC2
InChIInChI=1S/C13H14F3N5OS/c1-20(6-11-17-9(7-23-11)13(14,15)16)12(22)18-10-5-8-3-2-4-21(8)19-10/h5,7H,2-4,6H2,1H3,(H,18,19,22)
InChIKeyCXZGWZIKKFXTQA-UHFFFAOYSA-N
MW345.35 g/mol
LogP2.97
Rot. Bonds3

About 3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-1-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea

3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-1-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea (PubChem CID 167917965) has the molecular formula C13H14F3N5OS and a molecular weight of 345.35 g/mol. Its IUPAC name is 3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-1-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea.

Molecular Properties

Compound Name3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-1-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
PubChem CID167917965
Molecular FormulaC13H14F3N5OS
Molecular Weight345.35 g/mol
Exact Mass345.09
IUPAC Name3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-1-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
SMILESCN(Cc1nc(C(F)(F)F)cs1)C(=O)Nc1cc2n(n1)CCC2
InChIInChI=1S/C13H14F3N5OS/c1-20(6-11-17-9(7-23-11)13(14,15)16)12(22)18-10-5-8-3-2-4-21(8)19-10/h5,7H,2-4,6H2,1H3,(H,18,19,22)
InChIKeyCXZGWZIKKFXTQA-UHFFFAOYSA-N
XLogP2.97
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-1-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
The IUPAC name of 3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-1-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea (CID 167917965) is 3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-1-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea.
What is the SMILES notation for 3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-1-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
The canonical SMILES for 3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-1-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea is CN(Cc1nc(C(F)(F)F)cs1)C(=O)Nc1cc2n(n1)CCC2.
What is the InChIKey of 3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-1-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
The InChIKey is CXZGWZIKKFXTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5OS/c1-20(6-11-17-9(7-23-11)13(14,15)16)12(22)18-10-5-8-3-2-4-21(8)19-10/h5,7H,2-4,6H2,1H3,(H,18,19,22).
What are the key properties of 3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-1-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-1-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea has a molecular weight of 345.35 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-1-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea is sourced from PubChem (CID 167917965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).