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

C24H23ClFN3O2 — CID 162807077

IUPAC[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(3-fluorophenyl)carbamate
SMILESCc1ccc(-n2nc(C)c([C@@H]3C=C[C@@H](OC(=O)Nc4cccc(F)c4)C3)c2C)cc1Cl
InChIInChI=1S/C24H23ClFN3O2/c1-14-7-9-20(13-22(14)25)29-16(3)23(15(2)28-29)17-8-10-21(11-17)31-24(30)27-19-6-4-5-18(26)12-19/h4-10,12-13,17,21H,11H2,1-3H3,(H,27,30)/t17-,21-/m1/s1
InChIKeyIDQFLQQTOYDDHF-DYESRHJHSA-N
MW439.92 g/mol
LogP6.25
Rot. Bonds4

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

[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(3-fluorophenyl)carbamate (PubChem CID 162807077) has the molecular formula C24H23ClFN3O2 and a molecular weight of 439.92 g/mol. Its IUPAC name is [(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(3-fluorophenyl)carbamate.

Molecular Properties

Compound Name[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(3-fluorophenyl)carbamate
PubChem CID162807077
Molecular FormulaC24H23ClFN3O2
Molecular Weight439.92 g/mol
Exact Mass439.15
IUPAC Name[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(3-fluorophenyl)carbamate
SMILESCc1ccc(-n2nc(C)c([C@@H]3C=C[C@@H](OC(=O)Nc4cccc(F)c4)C3)c2C)cc1Cl
InChIInChI=1S/C24H23ClFN3O2/c1-14-7-9-20(13-22(14)25)29-16(3)23(15(2)28-29)17-8-10-21(11-17)31-24(30)27-19-6-4-5-18(26)12-19/h4-10,12-13,17,21H,11H2,1-3H3,(H,27,30)/t17-,21-/m1/s1
InChIKeyIDQFLQQTOYDDHF-DYESRHJHSA-N
XLogP6.25
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.92
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(3-fluorophenyl)carbamate?
The IUPAC name of [(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(3-fluorophenyl)carbamate (CID 162807077) is [(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(3-fluorophenyl)carbamate.
What is the SMILES notation for [(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(3-fluorophenyl)carbamate?
The canonical SMILES for [(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(3-fluorophenyl)carbamate is Cc1ccc(-n2nc(C)c([C@@H]3C=C[C@@H](OC(=O)Nc4cccc(F)c4)C3)c2C)cc1Cl.
What is the InChIKey of [(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(3-fluorophenyl)carbamate?
The InChIKey is IDQFLQQTOYDDHF-DYESRHJHSA-N. The full InChI is InChI=1S/C24H23ClFN3O2/c1-14-7-9-20(13-22(14)25)29-16(3)23(15(2)28-29)17-8-10-21(11-17)31-24(30)27-19-6-4-5-18(26)12-19/h4-10,12-13,17,21H,11H2,1-3H3,(H,27,30)/t17-,21-/m1/s1.
What are the key properties of [(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(3-fluorophenyl)carbamate?
[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(3-fluorophenyl)carbamate has a molecular weight of 439.92 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(3-fluorophenyl)carbamate is sourced from PubChem (CID 162807077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).