5-amino-N-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[2-(2-methoxyethoxy)phenyl]-3-methylpyrazole-4-carboxamide

C21H20F4N4O3 — CID 139268648

IUPAC5-amino-N-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[2-(2-methoxyethoxy)phenyl]-3-methylpyrazole-4-carboxamide
SMILESCOCCOc1ccccc1-n1nc(C)c(C(=O)Nc2ccc(C(F)(F)F)cc2F)c1N
InChIInChI=1S/C21H20F4N4O3/c1-12-18(20(30)27-15-8-7-13(11-14(15)22)21(23,24)25)19(26)29(28-12)16-5-3-4-6-17(16)32-10-9-31-2/h3-8,11H,9-10,26H2,1-2H3,(H,27,30)
InChIKeyMWONWWBMOSDFPN-UHFFFAOYSA-N
MW452.41 g/mol
LogP4.20
Rot. Bonds7

About 5-amino-N-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[2-(2-methoxyethoxy)phenyl]-3-methylpyrazole-4-carboxamide

5-amino-N-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[2-(2-methoxyethoxy)phenyl]-3-methylpyrazole-4-carboxamide (PubChem CID 139268648) has the molecular formula C21H20F4N4O3 and a molecular weight of 452.41 g/mol. Its IUPAC name is 5-amino-N-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[2-(2-methoxyethoxy)phenyl]-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[2-(2-methoxyethoxy)phenyl]-3-methylpyrazole-4-carboxamide
PubChem CID139268648
Molecular FormulaC21H20F4N4O3
Molecular Weight452.41 g/mol
Exact Mass452.15
IUPAC Name5-amino-N-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[2-(2-methoxyethoxy)phenyl]-3-methylpyrazole-4-carboxamide
SMILESCOCCOc1ccccc1-n1nc(C)c(C(=O)Nc2ccc(C(F)(F)F)cc2F)c1N
InChIInChI=1S/C21H20F4N4O3/c1-12-18(20(30)27-15-8-7-13(11-14(15)22)21(23,24)25)19(26)29(28-12)16-5-3-4-6-17(16)32-10-9-31-2/h3-8,11H,9-10,26H2,1-2H3,(H,27,30)
InChIKeyMWONWWBMOSDFPN-UHFFFAOYSA-N
XLogP4.20
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[2-(2-methoxyethoxy)phenyl]-3-methylpyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[2-(2-methoxyethoxy)phenyl]-3-methylpyrazole-4-carboxamide (CID 139268648) is 5-amino-N-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[2-(2-methoxyethoxy)phenyl]-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[2-(2-methoxyethoxy)phenyl]-3-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[2-(2-methoxyethoxy)phenyl]-3-methylpyrazole-4-carboxamide is COCCOc1ccccc1-n1nc(C)c(C(=O)Nc2ccc(C(F)(F)F)cc2F)c1N.
What is the InChIKey of 5-amino-N-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[2-(2-methoxyethoxy)phenyl]-3-methylpyrazole-4-carboxamide?
The InChIKey is MWONWWBMOSDFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O3/c1-12-18(20(30)27-15-8-7-13(11-14(15)22)21(23,24)25)19(26)29(28-12)16-5-3-4-6-17(16)32-10-9-31-2/h3-8,11H,9-10,26H2,1-2H3,(H,27,30).
What are the key properties of 5-amino-N-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[2-(2-methoxyethoxy)phenyl]-3-methylpyrazole-4-carboxamide?
5-amino-N-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[2-(2-methoxyethoxy)phenyl]-3-methylpyrazole-4-carboxamide has a molecular weight of 452.41 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[2-(2-methoxyethoxy)phenyl]-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 139268648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).