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

C24H24BrN3O3 — CID 40777689

IUPAC[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-bromophenyl)carbamate
SMILESCOc1ccc(-n2nc(C)c([C@H]3C=C[C@@H](OC(=O)Nc4ccc(Br)cc4)C3)c2C)cc1
InChIInChI=1S/C24H24BrN3O3/c1-15-23(16(2)28(27-15)20-9-12-21(30-3)13-10-20)17-4-11-22(14-17)31-24(29)26-19-7-5-18(25)6-8-19/h4-13,17,22H,14H2,1-3H3,(H,26,29)/t17-,22+/m0/s1
InChIKeyDKPGQYMXXSTSCQ-HTAPYJJXSA-N
MW482.38 g/mol
LogP5.92
Rot. Bonds5

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

[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-bromophenyl)carbamate (PubChem CID 40777689) has the molecular formula C24H24BrN3O3 and a molecular weight of 482.38 g/mol. Its IUPAC name is [(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-bromophenyl)carbamate.

Molecular Properties

Compound Name[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-bromophenyl)carbamate
PubChem CID40777689
Molecular FormulaC24H24BrN3O3
Molecular Weight482.38 g/mol
Exact Mass481.10
IUPAC Name[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-bromophenyl)carbamate
SMILESCOc1ccc(-n2nc(C)c([C@H]3C=C[C@@H](OC(=O)Nc4ccc(Br)cc4)C3)c2C)cc1
InChIInChI=1S/C24H24BrN3O3/c1-15-23(16(2)28(27-15)20-9-12-21(30-3)13-10-20)17-4-11-22(14-17)31-24(29)26-19-7-5-18(25)6-8-19/h4-13,17,22H,14H2,1-3H3,(H,26,29)/t17-,22+/m0/s1
InChIKeyDKPGQYMXXSTSCQ-HTAPYJJXSA-N
XLogP5.92
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.38
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-bromophenyl)carbamate?
The IUPAC name of [(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-bromophenyl)carbamate (CID 40777689) is [(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-bromophenyl)carbamate.
What is the SMILES notation for [(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-bromophenyl)carbamate?
The canonical SMILES for [(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-bromophenyl)carbamate is COc1ccc(-n2nc(C)c([C@H]3C=C[C@@H](OC(=O)Nc4ccc(Br)cc4)C3)c2C)cc1.
What is the InChIKey of [(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-bromophenyl)carbamate?
The InChIKey is DKPGQYMXXSTSCQ-HTAPYJJXSA-N. The full InChI is InChI=1S/C24H24BrN3O3/c1-15-23(16(2)28(27-15)20-9-12-21(30-3)13-10-20)17-4-11-22(14-17)31-24(29)26-19-7-5-18(25)6-8-19/h4-13,17,22H,14H2,1-3H3,(H,26,29)/t17-,22+/m0/s1.
What are the key properties of [(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-bromophenyl)carbamate?
[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-bromophenyl)carbamate has a molecular weight of 482.38 g/mol, XLogP of 5.92, 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-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-bromophenyl)carbamate is sourced from PubChem (CID 40777689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).