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

C23H24F3N5O2S — CID 46879862

IUPAC1-[3-[[[(2S)-2-aminopropanethioyl]amino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNC(=S)[C@H](C)N)c1
InChIInChI=1S/C23H24F3N5O2S/c1-14(27)22(34)29-12-15-6-5-8-17(10-15)31-18(11-20(30-31)23(24,25)26)21(32)28-13-16-7-3-4-9-19(16)33-2/h3-11,14H,12-13,27H2,1-2H3,(H,28,32)(H,29,34)/t14-/m0/s1
InChIKeyHKDKBLKIWFYBEF-AWEZNQCLSA-N
MW491.54 g/mol
LogP3.59
Rot. Bonds8

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

1-[3-[[[(2S)-2-aminopropanethioyl]amino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 46879862) has the molecular formula C23H24F3N5O2S and a molecular weight of 491.54 g/mol. Its IUPAC name is 1-[3-[[[(2S)-2-aminopropanethioyl]amino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-[[[(2S)-2-aminopropanethioyl]amino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID46879862
Molecular FormulaC23H24F3N5O2S
Molecular Weight491.54 g/mol
Exact Mass491.16
IUPAC Name1-[3-[[[(2S)-2-aminopropanethioyl]amino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNC(=S)[C@H](C)N)c1
InChIInChI=1S/C23H24F3N5O2S/c1-14(27)22(34)29-12-15-6-5-8-17(10-15)31-18(11-20(30-31)23(24,25)26)21(32)28-13-16-7-3-4-9-19(16)33-2/h3-11,14H,12-13,27H2,1-2H3,(H,28,32)(H,29,34)/t14-/m0/s1
InChIKeyHKDKBLKIWFYBEF-AWEZNQCLSA-N
XLogP3.59
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Pyrazole scaffold, 1b
CID 25218466
(S)-1-(5-((2-aminopropanamido)methyl)thiophen-3-yl)-N-(2-methoxybenzyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 25218467
Pyrazole scaffold, 10a
CID 25218468
Pyrazole scaffold, 7e
CID 25218476
1-(4-methoxyphenyl)-6-[4-(methylamino)phenyl]-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-7-one
CID 23635752
N-(1-{2-[(dimethylamino)methyl]phenyl}piperidin-4-yl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 23648157
1-(4-methoxyphenyl)-N-{1-[2-(pyrrolidin-1-ylmethyl)phenyl]piperidin-4-yl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 23648158
1-(4-methoxyphenyl)-N-{1-[2-(morpholin-4-ylmethyl)phenyl]piperidin-4-yl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 23648159
Pyrazole scaffold, 20
CID 25218471
Pyrazole scaffold, 10e
CID 25218481
N-(4-methoxybenzyl)-3-methyl-1-phenyl-1H-pyrazole-5-carboxamide
CID 5015296
5-Methyl-1-[2'-(trifluoromethoxy)-1,1'-biphenyl-3-yl]-1H-pyrazole-3-carboxamide
CID 9950804

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[(2S)-2-aminopropanethioyl]amino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-[[[(2S)-2-aminopropanethioyl]amino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 46879862) is 1-[3-[[[(2S)-2-aminopropanethioyl]amino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-[[[(2S)-2-aminopropanethioyl]amino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-[[[(2S)-2-aminopropanethioyl]amino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNC(=S)[C@H](C)N)c1.
What is the InChIKey of 1-[3-[[[(2S)-2-aminopropanethioyl]amino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is HKDKBLKIWFYBEF-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H24F3N5O2S/c1-14(27)22(34)29-12-15-6-5-8-17(10-15)31-18(11-20(30-31)23(24,25)26)21(32)28-13-16-7-3-4-9-19(16)33-2/h3-11,14H,12-13,27H2,1-2H3,(H,28,32)(H,29,34)/t14-/m0/s1.
What are the key properties of 1-[3-[[[(2S)-2-aminopropanethioyl]amino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-[[[(2S)-2-aminopropanethioyl]amino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 491.54 g/mol, XLogP of 3.59, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[(2S)-2-aminopropanethioyl]amino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 46879862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).