ethane;fluoromethane;(2-fluoro-2-methylpropyl) N-[3-(1-fluoropropan-2-yl)-4-methyl-1-phenylpyrazol-5-yl]carbamate

C21H32F3N3O2 — CID 169169561

IUPACethane;fluoromethane;(2-fluoro-2-methylpropyl) N-[3-(1-fluoropropan-2-yl)-4-methyl-1-phenylpyrazol-5-yl]carbamate
SMILESCC.CF.Cc1c(C(C)CF)nn(-c2ccccc2)c1NC(=O)OCC(C)(C)F
InChIInChI=1S/C18H23F2N3O2.C2H6.CH3F/c1-12(10-19)15-13(2)16(21-17(24)25-11-18(3,4)20)23(22-15)14-8-6-5-7-9-14;2*1-2/h5-9,12H,10-11H2,1-4H3,(H,21,24);1-2H3;1H3
InChIKeyWDGXDQXHKUJLFJ-UHFFFAOYSA-N
MW415.50 g/mol
LogP6.16
Rot. Bonds6

About ethane;fluoromethane;(2-fluoro-2-methylpropyl) N-[3-(1-fluoropropan-2-yl)-4-methyl-1-phenylpyrazol-5-yl]carbamate

ethane;fluoromethane;(2-fluoro-2-methylpropyl) N-[3-(1-fluoropropan-2-yl)-4-methyl-1-phenylpyrazol-5-yl]carbamate (PubChem CID 169169561) has the molecular formula C21H32F3N3O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is ethane;fluoromethane;(2-fluoro-2-methylpropyl) N-[3-(1-fluoropropan-2-yl)-4-methyl-1-phenylpyrazol-5-yl]carbamate.

Molecular Properties

Compound Nameethane;fluoromethane;(2-fluoro-2-methylpropyl) N-[3-(1-fluoropropan-2-yl)-4-methyl-1-phenylpyrazol-5-yl]carbamate
PubChem CID169169561
Molecular FormulaC21H32F3N3O2
Molecular Weight415.50 g/mol
Exact Mass415.24
IUPAC Nameethane;fluoromethane;(2-fluoro-2-methylpropyl) N-[3-(1-fluoropropan-2-yl)-4-methyl-1-phenylpyrazol-5-yl]carbamate
SMILESCC.CF.Cc1c(C(C)CF)nn(-c2ccccc2)c1NC(=O)OCC(C)(C)F
InChIInChI=1S/C18H23F2N3O2.C2H6.CH3F/c1-12(10-19)15-13(2)16(21-17(24)25-11-18(3,4)20)23(22-15)14-8-6-5-7-9-14;2*1-2/h5-9,12H,10-11H2,1-4H3,(H,21,24);1-2H3;1H3
InChIKeyWDGXDQXHKUJLFJ-UHFFFAOYSA-N
XLogP6.16
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.50
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;fluoromethane;(2-fluoro-2-methylpropyl) N-[3-(1-fluoropropan-2-yl)-4-methyl-1-phenylpyrazol-5-yl]carbamate?
The IUPAC name of ethane;fluoromethane;(2-fluoro-2-methylpropyl) N-[3-(1-fluoropropan-2-yl)-4-methyl-1-phenylpyrazol-5-yl]carbamate (CID 169169561) is ethane;fluoromethane;(2-fluoro-2-methylpropyl) N-[3-(1-fluoropropan-2-yl)-4-methyl-1-phenylpyrazol-5-yl]carbamate.
What is the SMILES notation for ethane;fluoromethane;(2-fluoro-2-methylpropyl) N-[3-(1-fluoropropan-2-yl)-4-methyl-1-phenylpyrazol-5-yl]carbamate?
The canonical SMILES for ethane;fluoromethane;(2-fluoro-2-methylpropyl) N-[3-(1-fluoropropan-2-yl)-4-methyl-1-phenylpyrazol-5-yl]carbamate is CC.CF.Cc1c(C(C)CF)nn(-c2ccccc2)c1NC(=O)OCC(C)(C)F.
What is the InChIKey of ethane;fluoromethane;(2-fluoro-2-methylpropyl) N-[3-(1-fluoropropan-2-yl)-4-methyl-1-phenylpyrazol-5-yl]carbamate?
The InChIKey is WDGXDQXHKUJLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O2.C2H6.CH3F/c1-12(10-19)15-13(2)16(21-17(24)25-11-18(3,4)20)23(22-15)14-8-6-5-7-9-14;2*1-2/h5-9,12H,10-11H2,1-4H3,(H,21,24);1-2H3;1H3.
What are the key properties of ethane;fluoromethane;(2-fluoro-2-methylpropyl) N-[3-(1-fluoropropan-2-yl)-4-methyl-1-phenylpyrazol-5-yl]carbamate?
ethane;fluoromethane;(2-fluoro-2-methylpropyl) N-[3-(1-fluoropropan-2-yl)-4-methyl-1-phenylpyrazol-5-yl]carbamate has a molecular weight of 415.50 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;fluoromethane;(2-fluoro-2-methylpropyl) N-[3-(1-fluoropropan-2-yl)-4-methyl-1-phenylpyrazol-5-yl]carbamate is sourced from PubChem (CID 169169561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).