2-[2-[[(1S,4R)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethoxy]acetic acid

C24H31N3O4 — CID 162796035

About 2-[2-[[(1S,4R)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethoxy]acetic acid

2-[2-[[(1S,4R)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethoxy]acetic acid (PubChem CID 162796035) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-[2-[[(1S,4R)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[(1S,4R)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethoxy]acetic acid
• PubChem CID: 162796035
• Molecular Formula: C24H31N3O4
• Molecular Weight: 425.53 g/mol
• Exact Mass: 425.23
• IUPAC Name: 2-[2-[[(1S,4R)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethoxy]acetic acid
• SMILES: Cc1nn(-c2ccc(C(C)(C)C)cc2)c(C)c1[C@H]1C=C[C@@H](NC(=O)COCC(=O)O)C1
• InChI: InChI=1S/C24H31N3O4/c1-15-23(17-6-9-19(12-17)25-21(28)13-31-14-22(29)30)16(2)27(26-15)20-10-7-18(8-11-20)24(3,4)5/h6-11,17,19H,12-14H2,1-5H3,(H,25,28)(H,29,30)/t17-,19+/m0/s1
• InChIKey: KUEGMVLQOPRURO-PKOBYXMFSA-N
• XLogP: 3.42
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.53
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1S,4R)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethoxy]acetic acid?

The IUPAC name of 2-[2-[[(1S,4R)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethoxy]acetic acid (CID 162796035) is 2-[2-[[(1S,4R)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethoxy]acetic acid.

What is the SMILES notation for 2-[2-[[(1S,4R)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethoxy]acetic acid?

The canonical SMILES for 2-[2-[[(1S,4R)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethoxy]acetic acid is Cc1nn(-c2ccc(C(C)(C)C)cc2)c(C)c1[C@H]1C=C[C@@H](NC(=O)COCC(=O)O)C1.

What is the InChIKey of 2-[2-[[(1S,4R)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethoxy]acetic acid?

The InChIKey is KUEGMVLQOPRURO-PKOBYXMFSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-15-23(17-6-9-19(12-17)25-21(28)13-31-14-22(29)30)16(2)27(26-15)20-10-7-18(8-11-20)24(3,4)5/h6-11,17,19H,12-14H2,1-5H3,(H,25,28)(H,29,30)/t17-,19+/m0/s1.

What are the key properties of 2-[2-[[(1S,4R)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethoxy]acetic acid?

2-[2-[[(1S,4R)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethoxy]acetic acid has a molecular weight of 425.53 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(1S,4R)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 162796035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).