1-(oxolan-2-ylmethyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea

C12H17F3N4O2S — CID 19445986

IUPAC1-(oxolan-2-ylmethyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
SMILESFC(F)(F)COCn1cc(NC(=S)NCC2CCCO2)cn1
InChIInChI=1S/C12H17F3N4O2S/c13-12(14,15)7-20-8-19-6-9(4-17-19)18-11(22)16-5-10-2-1-3-21-10/h4,6,10H,1-3,5,7-8H2,(H2,16,18,22)
InChIKeyHDSPBUKOMCRREN-UHFFFAOYSA-N
MW338.36 g/mol
LogP1.88
Rot. Bonds6

About 1-(oxolan-2-ylmethyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea

1-(oxolan-2-ylmethyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea (PubChem CID 19445986) has the molecular formula C12H17F3N4O2S and a molecular weight of 338.36 g/mol. Its IUPAC name is 1-(oxolan-2-ylmethyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-(oxolan-2-ylmethyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
PubChem CID19445986
Molecular FormulaC12H17F3N4O2S
Molecular Weight338.36 g/mol
Exact Mass338.10
IUPAC Name1-(oxolan-2-ylmethyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
SMILESFC(F)(F)COCn1cc(NC(=S)NCC2CCCO2)cn1
InChIInChI=1S/C12H17F3N4O2S/c13-12(14,15)7-20-8-19-6-9(4-17-19)18-11(22)16-5-10-2-1-3-21-10/h4,6,10H,1-3,5,7-8H2,(H2,16,18,22)
InChIKeyHDSPBUKOMCRREN-UHFFFAOYSA-N
XLogP1.88
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-{1-[(2,2,2-trifluoroethoxy)methyl]-1H-pyrazol-4-yl}thiourea
CID 19583421
1-(3-Methoxypropyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
CID 19445989
1-[3-(Dimethylamino)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
CID 19445990
1-Butyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
CID 19445996
1-(3-Ethoxypropyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
CID 19446001
1-Butan-2-yl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
CID 19446002
1-Propyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
CID 19446006
1-Methyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
CID 19446010
1-(2-Methoxyethyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
CID 19447624
4-(2,2-difluoroethyl)-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]piperazine-1-carboxamide
CID 71867123
N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-3-(trifluoromethyl)piperidine-1-carboxamide
CID 71984820
N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78958229

Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-2-ylmethyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
The IUPAC name of 1-(oxolan-2-ylmethyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea (CID 19445986) is 1-(oxolan-2-ylmethyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-(oxolan-2-ylmethyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
The canonical SMILES for 1-(oxolan-2-ylmethyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea is FC(F)(F)COCn1cc(NC(=S)NCC2CCCO2)cn1.
What is the InChIKey of 1-(oxolan-2-ylmethyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
The InChIKey is HDSPBUKOMCRREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O2S/c13-12(14,15)7-20-8-19-6-9(4-17-19)18-11(22)16-5-10-2-1-3-21-10/h4,6,10H,1-3,5,7-8H2,(H2,16,18,22).
What are the key properties of 1-(oxolan-2-ylmethyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
1-(oxolan-2-ylmethyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea has a molecular weight of 338.36 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-ylmethyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea is sourced from PubChem (CID 19445986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).