ethyl 1-[4-(4-cyclopentylpiperazine-1-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C23H27F3N4O3 — CID 55651027

IUPACethyl 1-[4-(4-cyclopentylpiperazine-1-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)N3CCN(C4CCCC4)CC3)cc2)c1C(F)(F)F
InChIInChI=1S/C23H27F3N4O3/c1-2-33-22(32)19-15-27-30(20(19)23(24,25)26)18-9-7-16(8-10-18)21(31)29-13-11-28(12-14-29)17-5-3-4-6-17/h7-10,15,17H,2-6,11-14H2,1H3
InChIKeySBPWNJBLAJKZEP-UHFFFAOYSA-N
MW464.49 g/mol
LogP3.77
Rot. Bonds5

About ethyl 1-[4-(4-cyclopentylpiperazine-1-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[4-(4-cyclopentylpiperazine-1-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 55651027) has the molecular formula C23H27F3N4O3 and a molecular weight of 464.49 g/mol. Its IUPAC name is ethyl 1-[4-(4-cyclopentylpiperazine-1-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(4-cyclopentylpiperazine-1-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID55651027
Molecular FormulaC23H27F3N4O3
Molecular Weight464.49 g/mol
Exact Mass464.20
IUPAC Nameethyl 1-[4-(4-cyclopentylpiperazine-1-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)N3CCN(C4CCCC4)CC3)cc2)c1C(F)(F)F
InChIInChI=1S/C23H27F3N4O3/c1-2-33-22(32)19-15-27-30(20(19)23(24,25)26)18-9-7-16(8-10-18)21(31)29-13-11-28(12-14-29)17-5-3-4-6-17/h7-10,15,17H,2-6,11-14H2,1H3
InChIKeySBPWNJBLAJKZEP-UHFFFAOYSA-N
XLogP3.77
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 71684785
ethyl 1-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 112822244
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 1-[4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55651003
ethyl 5-amino-1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrazole-4-carboxylate
CID 46363328
(4-cyclopentylpiperazin-1-yl)-[1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 55584525
ethyl 1-(4-formamidophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 168653430
ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2737215
ethyl 1-[4-[(4-fluorophenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 52583500
ethyl 1-[4-[[1-(dimethylamino)cyclopentyl]methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55911321
ethyl 5-methyl-1-[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl]pyrazole-4-carboxylate
CID 55650712
ethyl 1-[4-[(2-aminoacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 119293966

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(4-cyclopentylpiperazine-1-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-(4-cyclopentylpiperazine-1-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 55651027) is ethyl 1-[4-(4-cyclopentylpiperazine-1-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(4-cyclopentylpiperazine-1-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(4-cyclopentylpiperazine-1-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(=O)N3CCN(C4CCCC4)CC3)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[4-(4-cyclopentylpiperazine-1-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is SBPWNJBLAJKZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O3/c1-2-33-22(32)19-15-27-30(20(19)23(24,25)26)18-9-7-16(8-10-18)21(31)29-13-11-28(12-14-29)17-5-3-4-6-17/h7-10,15,17H,2-6,11-14H2,1H3.
What are the key properties of ethyl 1-[4-(4-cyclopentylpiperazine-1-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[4-(4-cyclopentylpiperazine-1-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 464.49 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(4-cyclopentylpiperazine-1-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 55651027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).