[(1S,4R)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate

C21H21F3N4O2 — CID 40777737

IUPAC[(1S,4R)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESCc1nn(CCC#N)c(C)c1[C@H]1C=C[C@@H](OC(=O)Nc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H21F3N4O2/c1-13-19(14(2)28(27-13)10-4-9-25)15-7-8-18(11-15)30-20(29)26-17-6-3-5-16(12-17)21(22,23)24/h3,5-8,12,15,18H,4,10-11H2,1-2H3,(H,26,29)/t15-,18+/m0/s1
InChIKeyKQIBNEBZTALOCT-MAUKXSAKSA-N
MW418.42 g/mol
LogP5.09
Rot. Bonds5

About [(1S,4R)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate

[(1S,4R)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 40777737) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is [(1S,4R)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[(1S,4R)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate
PubChem CID40777737
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name[(1S,4R)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESCc1nn(CCC#N)c(C)c1[C@H]1C=C[C@@H](OC(=O)Nc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H21F3N4O2/c1-13-19(14(2)28(27-13)10-4-9-25)15-7-8-18(11-15)30-20(29)26-17-6-3-5-16(12-17)21(22,23)24/h3,5-8,12,15,18H,4,10-11H2,1-2H3,(H,26,29)/t15-,18+/m0/s1
InChIKeyKQIBNEBZTALOCT-MAUKXSAKSA-N
XLogP5.09
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.42
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S,4R)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 40777732
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 30786626
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide
CID 55946525
piperidin-4-yl N-[3-(trifluoromethyl)phenyl]carbamate
CID 79337898
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 10542294
2,2,2-trifluoroethyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 39871511
2-[3-(trifluoromethyl)anilino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 86908675
(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 24671970
pyrrolidin-3-yl N-[3-(trifluoromethyl)phenyl]carbamate
CID 79337084
ethyl 4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
CID 3784054
1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19326759
2-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]butyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 171982766

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [(1S,4R)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate (CID 40777737) is [(1S,4R)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [(1S,4R)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [(1S,4R)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate is Cc1nn(CCC#N)c(C)c1[C@H]1C=C[C@@H](OC(=O)Nc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of [(1S,4R)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is KQIBNEBZTALOCT-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-13-19(14(2)28(27-13)10-4-9-25)15-7-8-18(11-15)30-20(29)26-17-6-3-5-16(12-17)21(22,23)24/h3,5-8,12,15,18H,4,10-11H2,1-2H3,(H,26,29)/t15-,18+/m0/s1.
What are the key properties of [(1S,4R)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
[(1S,4R)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 418.42 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 40777737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).