1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-benzyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C22H22F3N5O2 — CID 24962989

IUPAC1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-benzyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESC[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2)c1
InChIInChI=1S/C22H22F3N5O2/c1-14(26)20(31)27-13-16-8-5-9-17(10-16)30-18(11-19(29-30)22(23,24)25)21(32)28-12-15-6-3-2-4-7-15/h2-11,14H,12-13,26H2,1H3,(H,27,31)(H,28,32)/t14-/m0/s1
InChIKeyIYRJQVYDXHALDE-AWEZNQCLSA-N
MW445.45 g/mol
LogP2.78
Rot. Bonds7

About 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-benzyl-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-benzyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 24962989) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-benzyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-benzyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID24962989
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC Name1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-benzyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESC[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2)c1
InChIInChI=1S/C22H22F3N5O2/c1-14(26)20(31)27-13-16-8-5-9-17(10-16)30-18(11-19(29-30)22(23,24)25)21(32)28-12-15-6-3-2-4-7-15/h2-11,14H,12-13,26H2,1H3,(H,27,31)(H,28,32)/t14-/m0/s1
InChIKeyIYRJQVYDXHALDE-AWEZNQCLSA-N
XLogP2.78
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-benzyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-benzyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 24962989) is 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-benzyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-benzyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-benzyl-3-(trifluoromethyl)pyrazole-5-carboxamide is C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2)c1.
What is the InChIKey of 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-benzyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is IYRJQVYDXHALDE-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c1-14(26)20(31)27-13-16-8-5-9-17(10-16)30-18(11-19(29-30)22(23,24)25)21(32)28-12-15-6-3-2-4-7-15/h2-11,14H,12-13,26H2,1H3,(H,27,31)(H,28,32)/t14-/m0/s1.
What are the key properties of 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-benzyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-benzyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 445.45 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-benzyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 24962989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).