ethyl 1-[4-[[1-(dimethylamino)cyclopentyl]methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C22H27F3N4O3 — CID 55911321

IUPACethyl 1-[4-[[1-(dimethylamino)cyclopentyl]methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)NCC3(N(C)C)CCCC3)cc2)c1C(F)(F)F
InChIInChI=1S/C22H27F3N4O3/c1-4-32-20(31)17-13-27-29(18(17)22(23,24)25)16-9-7-15(8-10-16)19(30)26-14-21(28(2)3)11-5-6-12-21/h7-10,13H,4-6,11-12,14H2,1-3H3,(H,26,30)
InChIKeyBJXNMFZUZWKUCY-UHFFFAOYSA-N
MW452.48 g/mol
LogP3.67
Rot. Bonds7

About ethyl 1-[4-[[1-(dimethylamino)cyclopentyl]methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[4-[[1-(dimethylamino)cyclopentyl]methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 55911321) has the molecular formula C22H27F3N4O3 and a molecular weight of 452.48 g/mol. Its IUPAC name is ethyl 1-[4-[[1-(dimethylamino)cyclopentyl]methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[1-(dimethylamino)cyclopentyl]methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID55911321
Molecular FormulaC22H27F3N4O3
Molecular Weight452.48 g/mol
Exact Mass452.20
IUPAC Nameethyl 1-[4-[[1-(dimethylamino)cyclopentyl]methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)NCC3(N(C)C)CCCC3)cc2)c1C(F)(F)F
InChIInChI=1S/C22H27F3N4O3/c1-4-32-20(31)17-13-27-29(18(17)22(23,24)25)16-9-7-15(8-10-16)19(30)26-14-21(28(2)3)11-5-6-12-21/h7-10,13H,4-6,11-12,14H2,1-3H3,(H,26,30)
InChIKeyBJXNMFZUZWKUCY-UHFFFAOYSA-N
XLogP3.67
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 1-[4-(3-propan-2-yloxypropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55649604
ethyl 1-[4-[(2-hydroxy-2-phenylethyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55649666
ethyl 1-[4-[(4-fluorophenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 52583500
ethyl 1-[4-[(1-cyanocyclopentanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55624638
ethyl 1-[4-[(2,5-dimethylphenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 52585142
ethyl 1-[4-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55669344
ethyl 1-[4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 71684785
ethyl 1-[4-[1-(furan-2-yl)ethyl-methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 78866198
ethyl 1-[4-(furan-3-carbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074504
ethyl 1-(4-formamidophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 168653430
ethyl 1-[4-[[2-(methoxymethyl)phenyl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55780175

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[1-(dimethylamino)cyclopentyl]methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[[1-(dimethylamino)cyclopentyl]methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 55911321) is ethyl 1-[4-[[1-(dimethylamino)cyclopentyl]methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[1-(dimethylamino)cyclopentyl]methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[[1-(dimethylamino)cyclopentyl]methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(=O)NCC3(N(C)C)CCCC3)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[4-[[1-(dimethylamino)cyclopentyl]methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is BJXNMFZUZWKUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O3/c1-4-32-20(31)17-13-27-29(18(17)22(23,24)25)16-9-7-15(8-10-16)19(30)26-14-21(28(2)3)11-5-6-12-21/h7-10,13H,4-6,11-12,14H2,1-3H3,(H,26,30).
What are the key properties of ethyl 1-[4-[[1-(dimethylamino)cyclopentyl]methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[4-[[1-(dimethylamino)cyclopentyl]methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 452.48 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[1-(dimethylamino)cyclopentyl]methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 55911321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).