1-(2-fluorophenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C21H20F4N4OS — CID 112813973

IUPAC1-(2-fluorophenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCC(c1cccs1)N1CCCC1)c1cnn(-c2ccccc2F)c1C(F)(F)F
InChIInChI=1S/C21H20F4N4OS/c22-15-6-1-2-7-16(15)29-19(21(23,24)25)14(12-27-29)20(30)26-13-17(18-8-5-11-31-18)28-9-3-4-10-28/h1-2,5-8,11-12,17H,3-4,9-10,13H2,(H,26,30)
InChIKeyNAERMFGSHAZPNB-UHFFFAOYSA-N
MW452.48 g/mol
LogP4.66
Rot. Bonds6

About 1-(2-fluorophenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(2-fluorophenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 112813973) has the molecular formula C21H20F4N4OS and a molecular weight of 452.48 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-fluorophenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID112813973
Molecular FormulaC21H20F4N4OS
Molecular Weight452.48 g/mol
Exact Mass452.13
IUPAC Name1-(2-fluorophenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCC(c1cccs1)N1CCCC1)c1cnn(-c2ccccc2F)c1C(F)(F)F
InChIInChI=1S/C21H20F4N4OS/c22-15-6-1-2-7-16(15)29-19(21(23,24)25)14(12-27-29)20(30)26-13-17(18-8-5-11-31-18)28-9-3-4-10-28/h1-2,5-8,11-12,17H,3-4,9-10,13H2,(H,26,30)
InChIKeyNAERMFGSHAZPNB-UHFFFAOYSA-N
XLogP4.66
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-fluorophenyl)-N-(2-hydroxy-3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112818169
2,4-difluoro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 51186577
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-chlorobenzamide
CID 17012442
5-(4-fluorophenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-1H-pyrazole-4-carboxamide
CID 24640449
5-(4-fluorophenyl)-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1H-pyrazole-4-carboxamide
CID 51647857
3,5-difluoro-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 34979612
2-amino-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide;dihydrochloride
CID 119946170
N-[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 34950040
N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 35042267
2-(difluoromethoxy)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 43019875
1-(2-fluorophenyl)-N-[2-(N-methylanilino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112813879
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112821757

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(2-fluorophenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 112813973) is 1-(2-fluorophenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-fluorophenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-fluorophenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(NCC(c1cccs1)N1CCCC1)c1cnn(-c2ccccc2F)c1C(F)(F)F.
What is the InChIKey of 1-(2-fluorophenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is NAERMFGSHAZPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4OS/c22-15-6-1-2-7-16(15)29-19(21(23,24)25)14(12-27-29)20(30)26-13-17(18-8-5-11-31-18)28-9-3-4-10-28/h1-2,5-8,11-12,17H,3-4,9-10,13H2,(H,26,30).
What are the key properties of 1-(2-fluorophenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(2-fluorophenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 452.48 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 112813973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).