6-chloro-3-[3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]propyl]-1-pentyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

C24H27Cl2N5O2 — CID 58478057

IUPAC6-chloro-3-[3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]propyl]-1-pentyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCCCCn1c2c(c(=O)n(CCCc3cnn(Cc4cccc(Cl)c4)c3)c1=O)CC(Cl)=N2
InChIInChI=1S/C24H27Cl2N5O2/c1-2-3-4-10-30-22-20(13-21(26)28-22)23(32)31(24(30)33)11-6-8-18-14-27-29(16-18)15-17-7-5-9-19(25)12-17/h5,7,9,12,14,16H,2-4,6,8,10-11,13,15H2,1H3
InChIKeyVWQCUDUPKLLKED-UHFFFAOYSA-N
MW488.42 g/mol
LogP4.56
Rot. Bonds10

About 6-chloro-3-[3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]propyl]-1-pentyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

6-chloro-3-[3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]propyl]-1-pentyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 58478057) has the molecular formula C24H27Cl2N5O2 and a molecular weight of 488.42 g/mol. Its IUPAC name is 6-chloro-3-[3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]propyl]-1-pentyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-chloro-3-[3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]propyl]-1-pentyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID58478057
Molecular FormulaC24H27Cl2N5O2
Molecular Weight488.42 g/mol
Exact Mass487.15
IUPAC Name6-chloro-3-[3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]propyl]-1-pentyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCCCCn1c2c(c(=O)n(CCCc3cnn(Cc4cccc(Cl)c4)c3)c1=O)CC(Cl)=N2
InChIInChI=1S/C24H27Cl2N5O2/c1-2-3-4-10-30-22-20(13-21(26)28-22)23(32)31(24(30)33)11-6-8-18-14-27-29(16-18)15-17-7-5-9-19(25)12-17/h5,7,9,12,14,16H,2-4,6,8,10-11,13,15H2,1H3
InChIKeyVWQCUDUPKLLKED-UHFFFAOYSA-N
XLogP4.56
TPSA74.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.42
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[3-(6-chloro-2,4-dioxo-1-pentyl-5H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]pyrazol-1-yl]methyl]benzonitrile
CID 58478196
6-chloro-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]propyl]-1-pentyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478354
1-[3-(1-benzylpyrazol-4-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione
CID 59395887
6-chloro-1-pentyl-3-[3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 59405111
5-(1-butyl-6-chloro-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-3-yl)pentanoic acid
CID 58478134
1-butyl-6-chloro-3-[3-[5-[(3-fluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478279
N-[3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]propyl]-2-methylpropan-2-amine
CID 63278706
3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-N-propan-2-ylpropan-1-amine
CID 63278667
1-butyl-6-chloro-3-[4-[5-(4-chlorophenyl)tetrazol-2-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478303
3-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]-6-chloro-1-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478159
1-butyl-6-chloro-3-[4-[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478222
1-butyl-6-chloro-3-[3-[5-[(2,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478113

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]propyl]-1-pentyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-chloro-3-[3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]propyl]-1-pentyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 58478057) is 6-chloro-3-[3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]propyl]-1-pentyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-chloro-3-[3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]propyl]-1-pentyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-chloro-3-[3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]propyl]-1-pentyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is CCCCCn1c2c(c(=O)n(CCCc3cnn(Cc4cccc(Cl)c4)c3)c1=O)CC(Cl)=N2.
What is the InChIKey of 6-chloro-3-[3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]propyl]-1-pentyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is VWQCUDUPKLLKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N5O2/c1-2-3-4-10-30-22-20(13-21(26)28-22)23(32)31(24(30)33)11-6-8-18-14-27-29(16-18)15-17-7-5-9-19(25)12-17/h5,7,9,12,14,16H,2-4,6,8,10-11,13,15H2,1H3.
What are the key properties of 6-chloro-3-[3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]propyl]-1-pentyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
6-chloro-3-[3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]propyl]-1-pentyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 488.42 g/mol, XLogP of 4.56, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]propyl]-1-pentyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 58478057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).