N-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-2-methoxyacetamide

C23H31N3O2 — CID 26743432

IUPACN-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H]1C=C[C@@H](c2c(C)nn(-c3ccc(C(C)(C)C)cc3)c2C)C1
InChIInChI=1S/C23H31N3O2/c1-15-22(17-7-10-19(13-17)24-21(27)14-28-6)16(2)26(25-15)20-11-8-18(9-12-20)23(3,4)5/h7-12,17,19H,13-14H2,1-6H3,(H,24,27)/t17-,19-/m1/s1
InChIKeyPEWLBCNNDKGAON-IEBWSBKVSA-N
MW381.52 g/mol
LogP3.96
Rot. Bonds5

About N-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-2-methoxyacetamide

N-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-2-methoxyacetamide (PubChem CID 26743432) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is N-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-2-methoxyacetamide
PubChem CID26743432
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC NameN-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H]1C=C[C@@H](c2c(C)nn(-c3ccc(C(C)(C)C)cc3)c2C)C1
InChIInChI=1S/C23H31N3O2/c1-15-22(17-7-10-19(13-17)24-21(27)14-28-6)16(2)26(25-15)20-11-8-18(9-12-20)23(3,4)5/h7-12,17,19H,13-14H2,1-6H3,(H,24,27)/t17-,19-/m1/s1
InChIKeyPEWLBCNNDKGAON-IEBWSBKVSA-N
XLogP3.96
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.96
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 N-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-2-methoxyacetamide?
The IUPAC name of N-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-2-methoxyacetamide (CID 26743432) is N-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-2-methoxyacetamide?
The canonical SMILES for N-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-2-methoxyacetamide is COCC(=O)N[C@@H]1C=C[C@@H](c2c(C)nn(-c3ccc(C(C)(C)C)cc3)c2C)C1.
What is the InChIKey of N-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-2-methoxyacetamide?
The InChIKey is PEWLBCNNDKGAON-IEBWSBKVSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-15-22(17-7-10-19(13-17)24-21(27)14-28-6)16(2)26(25-15)20-11-8-18(9-12-20)23(3,4)5/h7-12,17,19H,13-14H2,1-6H3,(H,24,27)/t17-,19-/m1/s1.
What are the key properties of N-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-2-methoxyacetamide?
N-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-2-methoxyacetamide has a molecular weight of 381.52 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-2-methoxyacetamide is sourced from PubChem (CID 26743432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).