5-amino-N-[2-[(benzylamino)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide;ethane

C23H28F3N5O2 — CID 91273770

IUPAC5-amino-N-[2-[(benzylamino)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide;ethane
SMILESCC.Nc1c(C(=O)NCC(O)(CNCc2ccccc2)C(F)(F)F)cnn1-c1ccccc1
InChIInChI=1S/C21H22F3N5O2.C2H6/c22-21(23,24)20(31,13-26-11-15-7-3-1-4-8-15)14-27-19(30)17-12-28-29(18(17)25)16-9-5-2-6-10-16;1-2/h1-10,12,26,31H,11,13-14,25H2,(H,27,30);1-2H3
InChIKeyBUQSLQBSKGGEEV-UHFFFAOYSA-N
MW463.50 g/mol
LogP3.29
Rot. Bonds8

About 5-amino-N-[2-[(benzylamino)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide;ethane

5-amino-N-[2-[(benzylamino)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide;ethane (PubChem CID 91273770) has the molecular formula C23H28F3N5O2 and a molecular weight of 463.50 g/mol. Its IUPAC name is 5-amino-N-[2-[(benzylamino)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide;ethane.

Molecular Properties

Compound Name5-amino-N-[2-[(benzylamino)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide;ethane
PubChem CID91273770
Molecular FormulaC23H28F3N5O2
Molecular Weight463.50 g/mol
Exact Mass463.22
IUPAC Name5-amino-N-[2-[(benzylamino)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide;ethane
SMILESCC.Nc1c(C(=O)NCC(O)(CNCc2ccccc2)C(F)(F)F)cnn1-c1ccccc1
InChIInChI=1S/C21H22F3N5O2.C2H6/c22-21(23,24)20(31,13-26-11-15-7-3-1-4-8-15)14-27-19(30)17-12-28-29(18(17)25)16-9-5-2-6-10-16;1-2/h1-10,12,26,31H,11,13-14,25H2,(H,27,30);1-2H3
InChIKeyBUQSLQBSKGGEEV-UHFFFAOYSA-N
XLogP3.29
TPSA105.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-N-[(2R)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1-phenylpyrazole-4-carboxamide
CID 59786601
5-amino-N-[(2S)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1-phenylpyrazole-4-carboxamide
CID 15605456
5-amino-N-[(2S)-2-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 24809819
5-amino-N-[(2S)-2-[[(2-bromo-6-fluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 24809847
5-amino-N-[(2S)-2-[[ethyl-(2-fluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 177377190
5-amino-N-[(2S)-2-[[ethyl-(2-methylbenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 177377191
5-amino-N-[2-[[(2,6-difluorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 24809711
5-amino-N-[(2R)-2-[[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 24809879
5-amino-N-benzyl-1-methylpyrazole-4-carboxamide
CID 13174826
3-(benzylamino)-2-[(benzylamino)methyl]-1,1,1-trifluoropropan-2-ol
CID 24809784
5-amino-1-phenyl-N-propan-2-ylpyrazole-4-carboxamide
CID 14118804
5-amino-N-[2-[[ethyl-(2-fluoro-6-methylsulfonylbenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 44570143

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[2-[(benzylamino)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide;ethane?
The IUPAC name of 5-amino-N-[2-[(benzylamino)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide;ethane (CID 91273770) is 5-amino-N-[2-[(benzylamino)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide;ethane.
What is the SMILES notation for 5-amino-N-[2-[(benzylamino)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide;ethane?
The canonical SMILES for 5-amino-N-[2-[(benzylamino)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide;ethane is CC.Nc1c(C(=O)NCC(O)(CNCc2ccccc2)C(F)(F)F)cnn1-c1ccccc1.
What is the InChIKey of 5-amino-N-[2-[(benzylamino)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide;ethane?
The InChIKey is BUQSLQBSKGGEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2.C2H6/c22-21(23,24)20(31,13-26-11-15-7-3-1-4-8-15)14-27-19(30)17-12-28-29(18(17)25)16-9-5-2-6-10-16;1-2/h1-10,12,26,31H,11,13-14,25H2,(H,27,30);1-2H3.
What are the key properties of 5-amino-N-[2-[(benzylamino)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide;ethane?
5-amino-N-[2-[(benzylamino)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide;ethane has a molecular weight of 463.50 g/mol, XLogP of 3.29, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[2-[(benzylamino)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide;ethane is sourced from PubChem (CID 91273770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).