(5S)-3-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-hexyl-5-methylimidazolidine-2,4-dione

C25H29ClN4O4 — CID 41153593

IUPAC(5S)-3-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-hexyl-5-methylimidazolidine-2,4-dione
SMILESCCCCCC[C@]1(C)NC(=O)N(CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)C1=O
InChIInChI=1S/C25H29ClN4O4/c1-3-4-5-6-13-25(2)23(32)29(24(33)27-25)16-22(31)30-20(21-8-7-14-34-21)15-19(28-30)17-9-11-18(26)12-10-17/h7-12,14,20H,3-6,13,15-16H2,1-2H3,(H,27,33)/t20-,25-/m0/s1
InChIKeyKGWUOBTZGQEIOG-CPJSRVTESA-N
MW484.98 g/mol
LogP4.89
Rot. Bonds9

About (5S)-3-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-hexyl-5-methylimidazolidine-2,4-dione

(5S)-3-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-hexyl-5-methylimidazolidine-2,4-dione (PubChem CID 41153593) has the molecular formula C25H29ClN4O4 and a molecular weight of 484.98 g/mol. Its IUPAC name is (5S)-3-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-hexyl-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-hexyl-5-methylimidazolidine-2,4-dione
PubChem CID41153593
Molecular FormulaC25H29ClN4O4
Molecular Weight484.98 g/mol
Exact Mass484.19
IUPAC Name(5S)-3-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-hexyl-5-methylimidazolidine-2,4-dione
SMILESCCCCCC[C@]1(C)NC(=O)N(CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)C1=O
InChIInChI=1S/C25H29ClN4O4/c1-3-4-5-6-13-25(2)23(32)29(24(33)27-25)16-22(31)30-20(21-8-7-14-34-21)15-19(28-30)17-9-11-18(26)12-10-17/h7-12,14,20H,3-6,13,15-16H2,1-2H3,(H,27,33)/t20-,25-/m0/s1
InChIKeyKGWUOBTZGQEIOG-CPJSRVTESA-N
XLogP4.89
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.98
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-diethylimidazolidine-2,4-dione
CID 3940835
3-[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 5234783
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
3-[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 45029538
3-[2-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 7266380
(4S)-3'-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 26917835
(4R)-3'-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 26917836
(5R)-3-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 40778951
(5R)-5-ethyl-3-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione
CID 41176160
1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 3791502
1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 1384335
5-(4-chlorophenyl)-5-ethyl-3-[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 24592853

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-hexyl-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-hexyl-5-methylimidazolidine-2,4-dione (CID 41153593) is (5S)-3-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-hexyl-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-hexyl-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-hexyl-5-methylimidazolidine-2,4-dione is CCCCCC[C@]1(C)NC(=O)N(CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)C1=O.
What is the InChIKey of (5S)-3-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-hexyl-5-methylimidazolidine-2,4-dione?
The InChIKey is KGWUOBTZGQEIOG-CPJSRVTESA-N. The full InChI is InChI=1S/C25H29ClN4O4/c1-3-4-5-6-13-25(2)23(32)29(24(33)27-25)16-22(31)30-20(21-8-7-14-34-21)15-19(28-30)17-9-11-18(26)12-10-17/h7-12,14,20H,3-6,13,15-16H2,1-2H3,(H,27,33)/t20-,25-/m0/s1.
What are the key properties of (5S)-3-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-hexyl-5-methylimidazolidine-2,4-dione?
(5S)-3-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-hexyl-5-methylimidazolidine-2,4-dione has a molecular weight of 484.98 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-hexyl-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 41153593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).