benzyl 2-[5-amino-4-(cyclohexen-1-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxylate

C23H27F3N4O2 — CID 69178854

IUPACbenzyl 2-[5-amino-4-(cyclohexen-1-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxylate
SMILESNc1c(C2=CCCCC2)c(C2CCCN2C(=O)OCc2ccccc2)nn1CC(F)(F)F
InChIInChI=1S/C23H27F3N4O2/c24-23(25,26)15-30-21(27)19(17-10-5-2-6-11-17)20(28-30)18-12-7-13-29(18)22(31)32-14-16-8-3-1-4-9-16/h1,3-4,8-10,18H,2,5-7,11-15,27H2
InChIKeyGAEYQAOJKPOJEC-UHFFFAOYSA-N
MW448.49 g/mol
LogP5.46
Rot. Bonds5

About benzyl 2-[5-amino-4-(cyclohexen-1-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxylate

benzyl 2-[5-amino-4-(cyclohexen-1-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxylate (PubChem CID 69178854) has the molecular formula C23H27F3N4O2 and a molecular weight of 448.49 g/mol. Its IUPAC name is benzyl 2-[5-amino-4-(cyclohexen-1-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[5-amino-4-(cyclohexen-1-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxylate
PubChem CID69178854
Molecular FormulaC23H27F3N4O2
Molecular Weight448.49 g/mol
Exact Mass448.21
IUPAC Namebenzyl 2-[5-amino-4-(cyclohexen-1-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxylate
SMILESNc1c(C2=CCCCC2)c(C2CCCN2C(=O)OCc2ccccc2)nn1CC(F)(F)F
InChIInChI=1S/C23H27F3N4O2/c24-23(25,26)15-30-21(27)19(17-10-5-2-6-11-17)20(28-30)18-12-7-13-29(18)22(31)32-14-16-8-3-1-4-9-16/h1,3-4,8-10,18H,2,5-7,11-15,27H2
InChIKeyGAEYQAOJKPOJEC-UHFFFAOYSA-N
XLogP5.46
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US11028083, Example 12
CID 139451390
Benzyl 4-[2-phenyl-5-(trifluoromethyl)pyrazol-3-yl]piperazine-1-carboxylate
CID 23014202
benzyl 4-(5-amino-4-carbamoyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 59843238
(2S,4R)-4-fluoro-2-(1,3,5-trimethyl-1H-pyrazol-4-ylmethyl)-pyrrolidine-1-carboxylic acid benzyl ester
CID 67518421
benzyl 2-(3-amino-1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidine-1-carboxylate
CID 67523040
benzyl (2R)-2-[5-amino-4-(cyclohexen-1-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxylate
CID 69178847
(r)-2-[5-Amino-1-(2,2,2-trifluoro-ethyl)-1h-pyrazol-3-yl]-pyrrolidine-1-carboxylic acid benzyl ester
CID 69179870
Benzyl 2-[5-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxylate
CID 69179873
benzyl N-[1-[3-[[[(2S)-2-aminopropyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate
CID 69581372
[3,5-Bis(trifluoromethyl)phenyl]methyl 2-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 90460063
3,5-bis(trifluoromethyl)benzyl 2-(piperidin-4-ylamino)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
CID 90460471
3,5-Bis(trifluoromethyl)benzyl 2-amino-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
CID 90460487

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[5-amino-4-(cyclohexen-1-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[5-amino-4-(cyclohexen-1-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxylate (CID 69178854) is benzyl 2-[5-amino-4-(cyclohexen-1-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[5-amino-4-(cyclohexen-1-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[5-amino-4-(cyclohexen-1-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxylate is Nc1c(C2=CCCCC2)c(C2CCCN2C(=O)OCc2ccccc2)nn1CC(F)(F)F.
What is the InChIKey of benzyl 2-[5-amino-4-(cyclohexen-1-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxylate?
The InChIKey is GAEYQAOJKPOJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O2/c24-23(25,26)15-30-21(27)19(17-10-5-2-6-11-17)20(28-30)18-12-7-13-29(18)22(31)32-14-16-8-3-1-4-9-16/h1,3-4,8-10,18H,2,5-7,11-15,27H2.
What are the key properties of benzyl 2-[5-amino-4-(cyclohexen-1-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxylate?
benzyl 2-[5-amino-4-(cyclohexen-1-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 448.49 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[5-amino-4-(cyclohexen-1-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 69178854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).