3-(difluoromethyl)-N-[2-[4-(2-ethoxypropan-2-yl)phenyl]phenyl]-1-methylpyrazole-4-carboxamide

C23H25F2N3O2 — CID 70971550

IUPAC3-(difluoromethyl)-N-[2-[4-(2-ethoxypropan-2-yl)phenyl]phenyl]-1-methylpyrazole-4-carboxamide
SMILESCCOC(C)(C)c1ccc(-c2ccccc2NC(=O)c2cn(C)nc2C(F)F)cc1
InChIInChI=1S/C23H25F2N3O2/c1-5-30-23(2,3)16-12-10-15(11-13-16)17-8-6-7-9-19(17)26-22(29)18-14-28(4)27-20(18)21(24)25/h6-14,21H,5H2,1-4H3,(H,26,29)
InChIKeyXSPYMEHHJRXRJC-UHFFFAOYSA-N
MW413.47 g/mol
LogP5.55
Rot. Bonds7

About 3-(difluoromethyl)-N-[2-[4-(2-ethoxypropan-2-yl)phenyl]phenyl]-1-methylpyrazole-4-carboxamide

3-(difluoromethyl)-N-[2-[4-(2-ethoxypropan-2-yl)phenyl]phenyl]-1-methylpyrazole-4-carboxamide (PubChem CID 70971550) has the molecular formula C23H25F2N3O2 and a molecular weight of 413.47 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[2-[4-(2-ethoxypropan-2-yl)phenyl]phenyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[2-[4-(2-ethoxypropan-2-yl)phenyl]phenyl]-1-methylpyrazole-4-carboxamide
PubChem CID70971550
Molecular FormulaC23H25F2N3O2
Molecular Weight413.47 g/mol
Exact Mass413.19
IUPAC Name3-(difluoromethyl)-N-[2-[4-(2-ethoxypropan-2-yl)phenyl]phenyl]-1-methylpyrazole-4-carboxamide
SMILESCCOC(C)(C)c1ccc(-c2ccccc2NC(=O)c2cn(C)nc2C(F)F)cc1
InChIInChI=1S/C23H25F2N3O2/c1-5-30-23(2,3)16-12-10-15(11-13-16)17-8-6-7-9-19(17)26-22(29)18-14-28(4)27-20(18)21(24)25/h6-14,21H,5H2,1-4H3,(H,26,29)
InChIKeyXSPYMEHHJRXRJC-UHFFFAOYSA-N
XLogP5.55
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[2-[4-(2-ethoxypropan-2-yl)phenyl]phenyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of 3-(difluoromethyl)-N-[2-[4-(2-ethoxypropan-2-yl)phenyl]phenyl]-1-methylpyrazole-4-carboxamide (CID 70971550) is 3-(difluoromethyl)-N-[2-[4-(2-ethoxypropan-2-yl)phenyl]phenyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[2-[4-(2-ethoxypropan-2-yl)phenyl]phenyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 3-(difluoromethyl)-N-[2-[4-(2-ethoxypropan-2-yl)phenyl]phenyl]-1-methylpyrazole-4-carboxamide is CCOC(C)(C)c1ccc(-c2ccccc2NC(=O)c2cn(C)nc2C(F)F)cc1.
What is the InChIKey of 3-(difluoromethyl)-N-[2-[4-(2-ethoxypropan-2-yl)phenyl]phenyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is XSPYMEHHJRXRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O2/c1-5-30-23(2,3)16-12-10-15(11-13-16)17-8-6-7-9-19(17)26-22(29)18-14-28(4)27-20(18)21(24)25/h6-14,21H,5H2,1-4H3,(H,26,29).
What are the key properties of 3-(difluoromethyl)-N-[2-[4-(2-ethoxypropan-2-yl)phenyl]phenyl]-1-methylpyrazole-4-carboxamide?
3-(difluoromethyl)-N-[2-[4-(2-ethoxypropan-2-yl)phenyl]phenyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 413.47 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[2-[4-(2-ethoxypropan-2-yl)phenyl]phenyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 70971550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).