7-[(2R)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione

C23H21ClN6O4 — CID 40953933

IUPAC7-[(2R)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione
SMILESC[C@H](C(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C23H21ClN6O4/c1-13(29-12-25-20-19(29)22(32)28(3)23(33)27(20)2)21(31)30-17(18-5-4-10-34-18)11-16(26-30)14-6-8-15(24)9-7-14/h4-10,12-13,17H,11H2,1-3H3/t13-,17+/m1/s1
InChIKeyYKQOHFASKWYRAK-DYVFJYSZSA-N
MW480.91 g/mol
LogP2.62
Rot. Bonds4

About 7-[(2R)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione

7-[(2R)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione (PubChem CID 40953933) has the molecular formula C23H21ClN6O4 and a molecular weight of 480.91 g/mol. Its IUPAC name is 7-[(2R)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2R)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione
PubChem CID40953933
Molecular FormulaC23H21ClN6O4
Molecular Weight480.91 g/mol
Exact Mass480.13
IUPAC Name7-[(2R)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione
SMILESC[C@H](C(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C23H21ClN6O4/c1-13(29-12-25-20-19(29)22(32)28(3)23(33)27(20)2)21(31)30-17(18-5-4-10-34-18)11-16(26-30)14-6-8-15(24)9-7-14/h4-10,12-13,17H,11H2,1-3H3/t13-,17+/m1/s1
InChIKeyYKQOHFASKWYRAK-DYVFJYSZSA-N
XLogP2.62
TPSA107.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.91
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-[(2R)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 40919725
(2R)-1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7866754
[(2R)-1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl] 2-methylpropanoate
CID 7782501
(2R)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one
CID 40608643
(2S)-1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 31908924
8-chloro-7-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 40919717
cis-[(2S)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8020476
[(2R)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 8019405
(2R)-1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2-morpholin-4-ylanilino)propan-1-one
CID 40973945
[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium
CID 8918753
5-(4-chlorophenyl)-3-(furan-2-yl)-N-(4-propan-2-ylphenyl)-3,4-dihydropyrazole-2-carboxamide
CID 134087358
1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4819267

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(2R)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione (CID 40953933) is 7-[(2R)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(2R)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(2R)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione is C[C@H](C(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)n1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-[(2R)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is YKQOHFASKWYRAK-DYVFJYSZSA-N. The full InChI is InChI=1S/C23H21ClN6O4/c1-13(29-12-25-20-19(29)22(32)28(3)23(33)27(20)2)21(31)30-17(18-5-4-10-34-18)11-16(26-30)14-6-8-15(24)9-7-14/h4-10,12-13,17H,11H2,1-3H3/t13-,17+/m1/s1.
What are the key properties of 7-[(2R)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione?
7-[(2R)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 480.91 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 40953933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).