N-(4-iminobutyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide

C19H15F6N5OS — CID 10050609

IUPACN-(4-iminobutyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide
SMILES[H]/N=C/CCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
InChIInChI=1S/C19H15F6N5OS/c20-18(21,22)12-5-3-4-11(8-12)14-10-32-17(29-14)30-15(19(23,24)25)13(9-28-30)16(31)27-7-2-1-6-26/h3-6,8-10,26H,1-2,7H2,(H,27,31)/b26-6+
InChIKeyFKOIWAUZMFIFGG-GOTRBWPWSA-N
MW475.42 g/mol
LogP5.19
Rot. Bonds7

About N-(4-iminobutyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide

N-(4-iminobutyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide (PubChem CID 10050609) has the molecular formula C19H15F6N5OS and a molecular weight of 475.42 g/mol. Its IUPAC name is N-(4-iminobutyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-iminobutyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide
PubChem CID10050609
Molecular FormulaC19H15F6N5OS
Molecular Weight475.42 g/mol
Exact Mass475.09
IUPAC NameN-(4-iminobutyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide
SMILES[H]/N=C/CCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
InChIInChI=1S/C19H15F6N5OS/c20-18(21,22)12-5-3-4-11(8-12)14-10-32-17(29-14)30-15(19(23,24)25)13(9-28-30)16(31)27-7-2-1-6-26/h3-6,8-10,26H,1-2,7H2,(H,27,31)/b26-6+
InChIKeyFKOIWAUZMFIFGG-GOTRBWPWSA-N
XLogP5.19
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.42
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 3820790
5-ethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide
CID 10368349
methyl 2-[4-[3-(diethylamino)propylcarbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
CID 10460804
1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-[2-(1H-indol-3-yl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 17039022
1-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 1482612
ethyl 1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 1482617
N-benzyl-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 25470234
ethyl 1-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 3837157
2-[4-(3-piperidin-1-ylpropoxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole
CID 19006079
tert-butyl N-[2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]ethyl]carbamate
CID 52778135
propan-2-yl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate
CID 56543628
1-(4-chlorophenyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 52681875

Frequently Asked Questions

What is the IUPAC name of N-(4-iminobutyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide?
The IUPAC name of N-(4-iminobutyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide (CID 10050609) is N-(4-iminobutyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide.
What is the SMILES notation for N-(4-iminobutyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide?
The canonical SMILES for N-(4-iminobutyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide is [H]/N=C/CCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F.
What is the InChIKey of N-(4-iminobutyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide?
The InChIKey is FKOIWAUZMFIFGG-GOTRBWPWSA-N. The full InChI is InChI=1S/C19H15F6N5OS/c20-18(21,22)12-5-3-4-11(8-12)14-10-32-17(29-14)30-15(19(23,24)25)13(9-28-30)16(31)27-7-2-1-6-26/h3-6,8-10,26H,1-2,7H2,(H,27,31)/b26-6+.
What are the key properties of N-(4-iminobutyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide?
N-(4-iminobutyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide has a molecular weight of 475.42 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iminobutyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 10050609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).