2-ethyl-N-[3-[[2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]phenyl]pyrazole-3-carboxamide

C21H23F3N6O2 — CID 19566565

IUPAC2-ethyl-N-[3-[[2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]phenyl]pyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)Nc1cccc(NC(=O)C(C)Cn2nc(C(F)(F)F)cc2C)c1
InChIInChI=1S/C21H23F3N6O2/c1-4-29-17(8-9-25-29)20(32)27-16-7-5-6-15(11-16)26-19(31)13(2)12-30-14(3)10-18(28-30)21(22,23)24/h5-11,13H,4,12H2,1-3H3,(H,26,31)(H,27,32)
InChIKeyBNVXTHCYLOVZEG-UHFFFAOYSA-N
MW448.45 g/mol
LogP3.95
Rot. Bonds7

About 2-ethyl-N-[3-[[2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]phenyl]pyrazole-3-carboxamide

2-ethyl-N-[3-[[2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]phenyl]pyrazole-3-carboxamide (PubChem CID 19566565) has the molecular formula C21H23F3N6O2 and a molecular weight of 448.45 g/mol. Its IUPAC name is 2-ethyl-N-[3-[[2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-[3-[[2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]phenyl]pyrazole-3-carboxamide
PubChem CID19566565
Molecular FormulaC21H23F3N6O2
Molecular Weight448.45 g/mol
Exact Mass448.18
IUPAC Name2-ethyl-N-[3-[[2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]phenyl]pyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)Nc1cccc(NC(=O)C(C)Cn2nc(C(F)(F)F)cc2C)c1
InChIInChI=1S/C21H23F3N6O2/c1-4-29-17(8-9-25-29)20(32)27-16-7-5-6-15(11-16)26-19(31)13(2)12-30-14(3)10-18(28-30)21(22,23)24/h5-11,13H,4,12H2,1-3H3,(H,26,31)(H,27,32)
InChIKeyBNVXTHCYLOVZEG-UHFFFAOYSA-N
XLogP3.95
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[3-[[2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]phenyl]pyrazole-3-carboxamide?
The IUPAC name of 2-ethyl-N-[3-[[2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]phenyl]pyrazole-3-carboxamide (CID 19566565) is 2-ethyl-N-[3-[[2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-ethyl-N-[3-[[2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 2-ethyl-N-[3-[[2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]phenyl]pyrazole-3-carboxamide is CCn1nccc1C(=O)Nc1cccc(NC(=O)C(C)Cn2nc(C(F)(F)F)cc2C)c1.
What is the InChIKey of 2-ethyl-N-[3-[[2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]phenyl]pyrazole-3-carboxamide?
The InChIKey is BNVXTHCYLOVZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O2/c1-4-29-17(8-9-25-29)20(32)27-16-7-5-6-15(11-16)26-19(31)13(2)12-30-14(3)10-18(28-30)21(22,23)24/h5-11,13H,4,12H2,1-3H3,(H,26,31)(H,27,32).
What are the key properties of 2-ethyl-N-[3-[[2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]phenyl]pyrazole-3-carboxamide?
2-ethyl-N-[3-[[2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]phenyl]pyrazole-3-carboxamide has a molecular weight of 448.45 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[3-[[2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19566565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).