[(1R,2S)-2-[5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)pyrazol-1-yl]cyclopentyl] 4-nitrobenzoate

C25H30N4O4 — CID 166507372

IUPAC[(1R,2S)-2-[5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)pyrazol-1-yl]cyclopentyl] 4-nitrobenzoate
SMILESCc1ccc(C)n1-c1cc(C(C)(C)C)n([C@H]2CCC[C@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C25H30N4O4/c1-16-9-10-17(2)27(16)23-15-22(25(3,4)5)28(26-23)20-7-6-8-21(20)33-24(30)18-11-13-19(14-12-18)29(31)32/h9-15,20-21H,6-8H2,1-5H3/t20-,21+/m0/s1
InChIKeyLEUBDRWXRNJVIP-LEWJYISDSA-N
MW450.54 g/mol
LogP5.45
Rot. Bonds5

About [(1R,2S)-2-[5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)pyrazol-1-yl]cyclopentyl] 4-nitrobenzoate

[(1R,2S)-2-[5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)pyrazol-1-yl]cyclopentyl] 4-nitrobenzoate (PubChem CID 166507372) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is [(1R,2S)-2-[5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)pyrazol-1-yl]cyclopentyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(1R,2S)-2-[5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)pyrazol-1-yl]cyclopentyl] 4-nitrobenzoate
PubChem CID166507372
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name[(1R,2S)-2-[5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)pyrazol-1-yl]cyclopentyl] 4-nitrobenzoate
SMILESCc1ccc(C)n1-c1cc(C(C)(C)C)n([C@H]2CCC[C@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C25H30N4O4/c1-16-9-10-17(2)27(16)23-15-22(25(3,4)5)28(26-23)20-7-6-8-21(20)33-24(30)18-11-13-19(14-12-18)29(31)32/h9-15,20-21H,6-8H2,1-5H3/t20-,21+/m0/s1
InChIKeyLEUBDRWXRNJVIP-LEWJYISDSA-N
XLogP5.45
TPSA92.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_E(5)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1R)-2-[5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)pyrazol-1-yl]cyclopentyl] 4-nitrobenzoate
CID 157041945
2-[7-Methyl-3-(4-nitrophenyl)-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-nitrobenzoate
CID 2316224
2-(5-Anilino-3-methylpyrazol-1-yl)ethyl 4-nitrobenzoate
CID 2363276
2-[(1R)-7-methyl-3-(4-nitrophenyl)-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-nitrobenzoate
CID 11864717
(1-Propyltetrazol-5-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 27929455
(1-Butyltetrazol-5-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 33832970
2-(3,5-Dimethylpyrazol-1-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 75415239
(4,5-Dimethyl-1,2,4-triazol-3-yl)methyl 4-(3-methylpyrazol-1-yl)benzoate
CID 145886581

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)pyrazol-1-yl]cyclopentyl] 4-nitrobenzoate?
The IUPAC name of [(1R,2S)-2-[5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)pyrazol-1-yl]cyclopentyl] 4-nitrobenzoate (CID 166507372) is [(1R,2S)-2-[5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)pyrazol-1-yl]cyclopentyl] 4-nitrobenzoate.
What is the SMILES notation for [(1R,2S)-2-[5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)pyrazol-1-yl]cyclopentyl] 4-nitrobenzoate?
The canonical SMILES for [(1R,2S)-2-[5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)pyrazol-1-yl]cyclopentyl] 4-nitrobenzoate is Cc1ccc(C)n1-c1cc(C(C)(C)C)n([C@H]2CCC[C@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of [(1R,2S)-2-[5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)pyrazol-1-yl]cyclopentyl] 4-nitrobenzoate?
The InChIKey is LEUBDRWXRNJVIP-LEWJYISDSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-16-9-10-17(2)27(16)23-15-22(25(3,4)5)28(26-23)20-7-6-8-21(20)33-24(30)18-11-13-19(14-12-18)29(31)32/h9-15,20-21H,6-8H2,1-5H3/t20-,21+/m0/s1.
What are the key properties of [(1R,2S)-2-[5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)pyrazol-1-yl]cyclopentyl] 4-nitrobenzoate?
[(1R,2S)-2-[5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)pyrazol-1-yl]cyclopentyl] 4-nitrobenzoate has a molecular weight of 450.54 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)pyrazol-1-yl]cyclopentyl] 4-nitrobenzoate is sourced from PubChem (CID 166507372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).