3-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione

C25H27ClN4O4 — CID 25401334

About 3-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione

3-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione (PubChem CID 25401334) has the molecular formula C25H27ClN4O4 and a molecular weight of 482.97 g/mol. Its IUPAC name is 3-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione
• PubChem CID: 25401334
• Molecular Formula: C25H27ClN4O4
• Molecular Weight: 482.97 g/mol
• Exact Mass: 482.17
• IUPAC Name: 3-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione
• SMILES: O=C1NC2(CCCCCCC2)C(=O)N1CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1
• InChI: InChI=1S/C25H27ClN4O4/c26-18-10-8-17(9-11-18)19-15-20(21-7-6-14-34-21)30(28-19)22(31)16-29-23(32)25(27-24(29)33)12-4-2-1-3-5-13-25/h6-11,14,20H,1-5,12-13,15-16H2,(H,27,33)/t20-/m1/s1
• InChIKey: TUYGASYFQTZBDW-HXUWFJFHSA-N
• XLogP: 4.65
• TPSA: 95.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.97
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione?

The IUPAC name of 3-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione (CID 25401334) is 3-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione.

What is the SMILES notation for 3-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione?

The canonical SMILES for 3-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione is O=C1NC2(CCCCCCC2)C(=O)N1CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1.

What is the InChIKey of 3-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione?

The InChIKey is TUYGASYFQTZBDW-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H27ClN4O4/c26-18-10-8-17(9-11-18)19-15-20(21-7-6-14-34-21)30(28-19)22(31)16-29-23(32)25(27-24(29)33)12-4-2-1-3-5-13-25/h6-11,14,20H,1-5,12-13,15-16H2,(H,27,33)/t20-/m1/s1.

What are the key properties of 3-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione?

3-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione has a molecular weight of 482.97 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione is sourced from PubChem (CID 25401334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).