[(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate

C25H26FN3O2 — CID 40777691

IUPAC[(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1[C@H]1C=C[C@@H](OC(=O)N[C@H](C)c2ccccc2)C1
InChIInChI=1S/C25H26FN3O2/c1-16(19-7-5-4-6-8-19)27-25(30)31-23-14-9-20(15-23)24-17(2)28-29(18(24)3)22-12-10-21(26)11-13-22/h4-14,16,20,23H,15H2,1-3H3,(H,27,30)/t16-,20+,23-/m1/s1
InChIKeyAYYVZKYDDGHPSJ-NIJIEXERSA-N
MW419.50 g/mol
LogP5.53
Rot. Bonds5

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

[(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate (PubChem CID 40777691) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is [(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate.

Molecular Properties

Compound Name[(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate
PubChem CID40777691
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name[(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1[C@H]1C=C[C@@H](OC(=O)N[C@H](C)c2ccccc2)C1
InChIInChI=1S/C25H26FN3O2/c1-16(19-7-5-4-6-8-19)27-25(30)31-23-14-9-20(15-23)24-17(2)28-29(18(24)3)22-12-10-21(26)11-13-22/h4-14,16,20,23H,15H2,1-3H3,(H,27,30)/t16-,20+,23-/m1/s1
InChIKeyAYYVZKYDDGHPSJ-NIJIEXERSA-N
XLogP5.53
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.53
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-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(3-fluorophenyl)carbamate
CID 40777690
[(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(3-fluorophenyl)carbamate
CID 40777694
[(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate
CID 26743384
[(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-propan-2-ylcarbamate
CID 26743381
[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate
CID 26743429
[(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-propan-2-ylphenyl)carbamate
CID 40777744
[(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate
CID 40777687
[(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate
CID 40777693
2-(2-fluorophenyl)ethyl N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]carbamate
CID 6733719
[(1S,4R)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 40777737
tert-butyl N-[[4-[5-(oxetan-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 176393943
1-(4-fluorophenyl)-4-[(1R,4S)-4-methoxycyclopent-2-en-1-yl]-3,5-dimethylpyrazole
CID 26743383

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate?
The IUPAC name of [(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate (CID 40777691) is [(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate.
What is the SMILES notation for [(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate?
The canonical SMILES for [(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate is Cc1nn(-c2ccc(F)cc2)c(C)c1[C@H]1C=C[C@@H](OC(=O)N[C@H](C)c2ccccc2)C1.
What is the InChIKey of [(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate?
The InChIKey is AYYVZKYDDGHPSJ-NIJIEXERSA-N. The full InChI is InChI=1S/C25H26FN3O2/c1-16(19-7-5-4-6-8-19)27-25(30)31-23-14-9-20(15-23)24-17(2)28-29(18(24)3)22-12-10-21(26)11-13-22/h4-14,16,20,23H,15H2,1-3H3,(H,27,30)/t16-,20+,23-/m1/s1.
What are the key properties of [(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate?
[(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate has a molecular weight of 419.50 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate is sourced from PubChem (CID 40777691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).