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

C20H20F3N5O2S — CID 58832547

IUPAC1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESC[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2cccs2)c1
InChIInChI=1S/C20H20F3N5O2S/c1-12(24)18(29)25-10-13-4-2-5-14(8-13)28-16(9-17(27-28)20(21,22)23)19(30)26-11-15-6-3-7-31-15/h2-9,12H,10-11,24H2,1H3,(H,25,29)(H,26,30)/t12-/m0/s1
InChIKeyZLPVIUHCDCIJNK-LBPRGKRZSA-N
MW451.47 g/mol
LogP2.85
Rot. Bonds7

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

1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 58832547) has the molecular formula C20H20F3N5O2S and a molecular weight of 451.47 g/mol. Its IUPAC name is 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID58832547
Molecular FormulaC20H20F3N5O2S
Molecular Weight451.47 g/mol
Exact Mass451.13
IUPAC Name1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESC[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2cccs2)c1
InChIInChI=1S/C20H20F3N5O2S/c1-12(24)18(29)25-10-13-4-2-5-14(8-13)28-16(9-17(27-28)20(21,22)23)19(30)26-11-15-6-3-7-31-15/h2-9,12H,10-11,24H2,1H3,(H,25,29)(H,26,30)/t12-/m0/s1
InChIKeyZLPVIUHCDCIJNK-LBPRGKRZSA-N
XLogP2.85
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Pyrazole scaffold, 7d
CID 24893962
Pyrazole scaffold, 7b
CID 25218474
Pyrazole scaffold, 7c
CID 25218475
methyl 2-({[1-(5-{[(2S)-2-aminopropanamido]methyl}thiophen-3-yl)-3-(trifluoromethyl)-1H-pyrazol-5-yl]formamido}methyl)benzoate
CID 25218477
(S)-1-(5-((2-aminopropanamido)methyl)thiophen-2-yl)-N-benzyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 25218479
DPC 423 derivative, 4
CID 23648140
1-[3-(aminomethyl)phenyl]-N-[4-(2-methanesulfonylphenyl)cyclohexyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 23648141
DPC 423 derivative, 7
CID 23648142
DPC 423 derivative, 8
CID 23648143
1-(3-{[(2S)-2-aminopropanamido]methyl}phenyl)-N-benzyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 24962989
Pyrazole scaffold, 10b
CID 25218478
Pyrazole scaffold, 10d
CID 25218480

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 58832547) is 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2cccs2)c1.
What is the InChIKey of 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is ZLPVIUHCDCIJNK-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20F3N5O2S/c1-12(24)18(29)25-10-13-4-2-5-14(8-13)28-16(9-17(27-28)20(21,22)23)19(30)26-11-15-6-3-7-31-15/h2-9,12H,10-11,24H2,1H3,(H,25,29)(H,26,30)/t12-/m0/s1.
What are the key properties of 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 451.47 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 58832547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).