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

C24H22F3N3O2 — CID 40777732

IUPAC[(1S,4R)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESCc1nn(-c2ccccc2)c(C)c1[C@H]1C=C[C@@H](OC(=O)Nc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C24H22F3N3O2/c1-15-22(16(2)30(29-15)20-9-4-3-5-10-20)17-11-12-21(13-17)32-23(31)28-19-8-6-7-18(14-19)24(25,26)27/h3-12,14,17,21H,13H2,1-2H3,(H,28,31)/t17-,21+/m0/s1
InChIKeyDGCHHVJOJCHXOT-LAUBAEHRSA-N
MW441.45 g/mol
LogP6.17
Rot. Bonds4

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

[(1S,4R)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 40777732) has the molecular formula C24H22F3N3O2 and a molecular weight of 441.45 g/mol. Its IUPAC name is [(1S,4R)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[(1S,4R)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate
PubChem CID40777732
Molecular FormulaC24H22F3N3O2
Molecular Weight441.45 g/mol
Exact Mass441.17
IUPAC Name[(1S,4R)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESCc1nn(-c2ccccc2)c(C)c1[C@H]1C=C[C@@H](OC(=O)Nc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C24H22F3N3O2/c1-15-22(16(2)30(29-15)20-9-4-3-5-10-20)17-11-12-21(13-17)32-23(31)28-19-8-6-7-18(14-19)24(25,26)27/h3-12,14,17,21H,13H2,1-2H3,(H,28,31)/t17-,21+/m0/s1
InChIKeyDGCHHVJOJCHXOT-LAUBAEHRSA-N
XLogP6.17
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.45
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S,4R)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 40777737
[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(3-fluorophenyl)carbamate
CID 40777690
[4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-[hydroxy(oxido)amino]phenyl]carbamate
CID 163156208
[4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(1-phenylethyl)carbamate
CID 74506422
[(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-propan-2-ylcarbamate
CID 26743381
N-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]benzenesulfonamide
CID 40777672
5-methyl-1-phenyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 15944104
4-[[(1S,4R)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid
CID 162795930
(4S,5R)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridine-5-carboxamide
CID 155546203
1-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 22580594
3,5-dimethyl-1-phenyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide
CID 112763965
1-benzyl-3-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
CID 26743431

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [(1S,4R)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate (CID 40777732) is [(1S,4R)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [(1S,4R)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [(1S,4R)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate is Cc1nn(-c2ccccc2)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-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is DGCHHVJOJCHXOT-LAUBAEHRSA-N. The full InChI is InChI=1S/C24H22F3N3O2/c1-15-22(16(2)30(29-15)20-9-4-3-5-10-20)17-11-12-21(13-17)32-23(31)28-19-8-6-7-18(14-19)24(25,26)27/h3-12,14,17,21H,13H2,1-2H3,(H,28,31)/t17-,21+/m0/s1.
What are the key properties of [(1S,4R)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
[(1S,4R)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 441.45 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 40777732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).