5-amino-N-[2-[[benzoyl(ethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide

C23H23F4N5O3 — CID 24961686

IUPAC5-amino-N-[2-[[benzoyl(ethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
SMILESCCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccccc1
InChIInChI=1S/C23H23F4N5O3/c1-2-31(21(34)15-6-4-3-5-7-15)14-22(35,23(25,26)27)13-29-20(33)18-12-30-32(19(18)28)17-10-8-16(24)9-11-17/h3-12,35H,2,13-14,28H2,1H3,(H,29,33)
InChIKeyWKDXLOVRIVCWST-UHFFFAOYSA-N
MW493.46 g/mol
LogP2.78
Rot. Bonds8

About 5-amino-N-[2-[[benzoyl(ethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide

5-amino-N-[2-[[benzoyl(ethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide (PubChem CID 24961686) has the molecular formula C23H23F4N5O3 and a molecular weight of 493.46 g/mol. Its IUPAC name is 5-amino-N-[2-[[benzoyl(ethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[2-[[benzoyl(ethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
PubChem CID24961686
Molecular FormulaC23H23F4N5O3
Molecular Weight493.46 g/mol
Exact Mass493.17
IUPAC Name5-amino-N-[2-[[benzoyl(ethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
SMILESCCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccccc1
InChIInChI=1S/C23H23F4N5O3/c1-2-31(21(34)15-6-4-3-5-7-15)14-22(35,23(25,26)27)13-29-20(33)18-12-30-32(19(18)28)17-10-8-16(24)9-11-17/h3-12,35H,2,13-14,28H2,1H3,(H,29,33)
InChIKeyWKDXLOVRIVCWST-UHFFFAOYSA-N
XLogP2.78
TPSA113.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.46
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[2-[[benzoyl(ethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-[2-[[benzoyl(ethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide (CID 24961686) is 5-amino-N-[2-[[benzoyl(ethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[2-[[benzoyl(ethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[2-[[benzoyl(ethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide is CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccccc1.
What is the InChIKey of 5-amino-N-[2-[[benzoyl(ethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?
The InChIKey is WKDXLOVRIVCWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N5O3/c1-2-31(21(34)15-6-4-3-5-7-15)14-22(35,23(25,26)27)13-29-20(33)18-12-30-32(19(18)28)17-10-8-16(24)9-11-17/h3-12,35H,2,13-14,28H2,1H3,(H,29,33).
What are the key properties of 5-amino-N-[2-[[benzoyl(ethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?
5-amino-N-[2-[[benzoyl(ethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide has a molecular weight of 493.46 g/mol, XLogP of 2.78, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[2-[[benzoyl(ethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 24961686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).