tert-butyl N-[6-[4-(2,3-difluoro-4-hydroxyphenyl)-3-methylpyrazol-1-yl]-3-pyridinyl]carbamate;ethane;methane

C23H30F2N4O3 — CID 166473861

About tert-butyl N-[6-[4-(2,3-difluoro-4-hydroxyphenyl)-3-methylpyrazol-1-yl]-3-pyridinyl]carbamate;ethane;methane

tert-butyl N-[6-[4-(2,3-difluoro-4-hydroxyphenyl)-3-methylpyrazol-1-yl]-3-pyridinyl]carbamate;ethane;methane (PubChem CID 166473861) has the molecular formula C23H30F2N4O3 and a molecular weight of 448.51 g/mol. Its IUPAC name is tert-butyl N-[6-[4-(2,3-difluoro-4-hydroxyphenyl)-3-methylpyrazol-1-yl]-3-pyridinyl]carbamate;ethane;methane.

Molecular Properties

• Compound Name: tert-butyl N-[6-[4-(2,3-difluoro-4-hydroxyphenyl)-3-methylpyrazol-1-yl]-3-pyridinyl]carbamate;ethane;methane
• PubChem CID: 166473861
• Molecular Formula: C23H30F2N4O3
• Molecular Weight: 448.51 g/mol
• Exact Mass: 448.23
• IUPAC Name: tert-butyl N-[6-[4-(2,3-difluoro-4-hydroxyphenyl)-3-methylpyrazol-1-yl]-3-pyridinyl]carbamate;ethane;methane
• SMILES: C.CC.Cc1nn(-c2ccc(NC(=O)OC(C)(C)C)cn2)cc1-c1ccc(O)c(F)c1F
• InChI: InChI=1S/C20H20F2N4O3.C2H6.CH4/c1-11-14(13-6-7-15(27)18(22)17(13)21)10-26(25-11)16-8-5-12(9-23-16)24-19(28)29-20(2,3)4;1-2;/h5-10,27H,1-4H3,(H,24,28);1-2H3;1H4
• InChIKey: JKWFSWCMLWNCRX-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 89.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.51
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[4-(2,3-difluoro-4-hydroxyphenyl)-3-methylpyrazol-1-yl]-3-pyridinyl]carbamate;ethane;methane?

The IUPAC name of tert-butyl N-[6-[4-(2,3-difluoro-4-hydroxyphenyl)-3-methylpyrazol-1-yl]-3-pyridinyl]carbamate;ethane;methane (CID 166473861) is tert-butyl N-[6-[4-(2,3-difluoro-4-hydroxyphenyl)-3-methylpyrazol-1-yl]-3-pyridinyl]carbamate;ethane;methane.

What is the SMILES notation for tert-butyl N-[6-[4-(2,3-difluoro-4-hydroxyphenyl)-3-methylpyrazol-1-yl]-3-pyridinyl]carbamate;ethane;methane?

The canonical SMILES for tert-butyl N-[6-[4-(2,3-difluoro-4-hydroxyphenyl)-3-methylpyrazol-1-yl]-3-pyridinyl]carbamate;ethane;methane is C.CC.Cc1nn(-c2ccc(NC(=O)OC(C)(C)C)cn2)cc1-c1ccc(O)c(F)c1F.

What is the InChIKey of tert-butyl N-[6-[4-(2,3-difluoro-4-hydroxyphenyl)-3-methylpyrazol-1-yl]-3-pyridinyl]carbamate;ethane;methane?

The InChIKey is JKWFSWCMLWNCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O3.C2H6.CH4/c1-11-14(13-6-7-15(27)18(22)17(13)21)10-26(25-11)16-8-5-12(9-23-16)24-19(28)29-20(2,3)4;1-2;/h5-10,27H,1-4H3,(H,24,28);1-2H3;1H4.

What are the key properties of tert-butyl N-[6-[4-(2,3-difluoro-4-hydroxyphenyl)-3-methylpyrazol-1-yl]-3-pyridinyl]carbamate;ethane;methane?

tert-butyl N-[6-[4-(2,3-difluoro-4-hydroxyphenyl)-3-methylpyrazol-1-yl]-3-pyridinyl]carbamate;ethane;methane has a molecular weight of 448.51 g/mol, XLogP of 6.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[4-(2,3-difluoro-4-hydroxyphenyl)-3-methylpyrazol-1-yl]-3-pyridinyl]carbamate;ethane;methane is sourced from PubChem (CID 166473861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).