3-fluorooxolane;1-methyl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide;propan-2-ylcarbamic acid

C18H26F4N6O5 — CID 169141953

IUPAC3-fluorooxolane;1-methyl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide;propan-2-ylcarbamic acid
SMILESCC(C)NC(=O)O.Cn1nc(OCC(F)(F)F)cc1C(=O)Nc1ccn[nH]1.FC1CCOC1
InChIInChI=1S/C10H10F3N5O2.C4H7FO.C4H9NO2/c1-18-6(9(19)15-7-2-3-14-16-7)4-8(17-18)20-5-10(11,12)13;5-4-1-2-6-3-4;1-3(2)5-4(6)7/h2-4H,5H2,1H3,(H2,14,15,16,19);4H,1-3H2;3,5H,1-2H3,(H,6,7)
InChIKeyJJSUVBBSMYPOMH-UHFFFAOYSA-N
MW482.44 g/mol
LogP2.74
Rot. Bonds5

About 3-fluorooxolane;1-methyl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide;propan-2-ylcarbamic acid

3-fluorooxolane;1-methyl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide;propan-2-ylcarbamic acid (PubChem CID 169141953) has the molecular formula C18H26F4N6O5 and a molecular weight of 482.44 g/mol. Its IUPAC name is 3-fluorooxolane;1-methyl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide;propan-2-ylcarbamic acid.

Molecular Properties

Compound Name3-fluorooxolane;1-methyl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide;propan-2-ylcarbamic acid
PubChem CID169141953
Molecular FormulaC18H26F4N6O5
Molecular Weight482.44 g/mol
Exact Mass482.19
IUPAC Name3-fluorooxolane;1-methyl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide;propan-2-ylcarbamic acid
SMILESCC(C)NC(=O)O.Cn1nc(OCC(F)(F)F)cc1C(=O)Nc1ccn[nH]1.FC1CCOC1
InChIInChI=1S/C10H10F3N5O2.C4H7FO.C4H9NO2/c1-18-6(9(19)15-7-2-3-14-16-7)4-8(17-18)20-5-10(11,12)13;5-4-1-2-6-3-4;1-3(2)5-4(6)7/h2-4H,5H2,1H3,(H2,14,15,16,19);4H,1-3H2;3,5H,1-2H3,(H,6,7)
InChIKeyJJSUVBBSMYPOMH-UHFFFAOYSA-N
XLogP2.74
TPSA143.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.44
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluorooxolane;1-methyl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide;propan-2-ylcarbamic acid?
The IUPAC name of 3-fluorooxolane;1-methyl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide;propan-2-ylcarbamic acid (CID 169141953) is 3-fluorooxolane;1-methyl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide;propan-2-ylcarbamic acid.
What is the SMILES notation for 3-fluorooxolane;1-methyl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide;propan-2-ylcarbamic acid?
The canonical SMILES for 3-fluorooxolane;1-methyl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide;propan-2-ylcarbamic acid is CC(C)NC(=O)O.Cn1nc(OCC(F)(F)F)cc1C(=O)Nc1ccn[nH]1.FC1CCOC1.
What is the InChIKey of 3-fluorooxolane;1-methyl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide;propan-2-ylcarbamic acid?
The InChIKey is JJSUVBBSMYPOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N5O2.C4H7FO.C4H9NO2/c1-18-6(9(19)15-7-2-3-14-16-7)4-8(17-18)20-5-10(11,12)13;5-4-1-2-6-3-4;1-3(2)5-4(6)7/h2-4H,5H2,1H3,(H2,14,15,16,19);4H,1-3H2;3,5H,1-2H3,(H,6,7).
What are the key properties of 3-fluorooxolane;1-methyl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide;propan-2-ylcarbamic acid?
3-fluorooxolane;1-methyl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide;propan-2-ylcarbamic acid has a molecular weight of 482.44 g/mol, XLogP of 2.74, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluorooxolane;1-methyl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide;propan-2-ylcarbamic acid is sourced from PubChem (CID 169141953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).