3-[[4-[3-(6-chloro-2,4-dioxo-1-pentyl-5H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]pyrazol-1-yl]methyl]benzonitrile

C25H27ClN6O2 — CID 58478196

IUPAC3-[[4-[3-(6-chloro-2,4-dioxo-1-pentyl-5H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]pyrazol-1-yl]methyl]benzonitrile
SMILESCCCCCn1c2c(c(=O)n(CCCc3cnn(Cc4cccc(C#N)c4)c3)c1=O)CC(Cl)=N2
InChIInChI=1S/C25H27ClN6O2/c1-2-3-4-10-31-23-21(13-22(26)29-23)24(33)32(25(31)34)11-6-9-20-15-28-30(17-20)16-19-8-5-7-18(12-19)14-27/h5,7-8,12,15,17H,2-4,6,9-11,13,16H2,1H3
InChIKeyHPYBBNMPLJTHTI-UHFFFAOYSA-N
MW478.98 g/mol
LogP3.77
Rot. Bonds10

About 3-[[4-[3-(6-chloro-2,4-dioxo-1-pentyl-5H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]pyrazol-1-yl]methyl]benzonitrile

3-[[4-[3-(6-chloro-2,4-dioxo-1-pentyl-5H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]pyrazol-1-yl]methyl]benzonitrile (PubChem CID 58478196) has the molecular formula C25H27ClN6O2 and a molecular weight of 478.98 g/mol. Its IUPAC name is 3-[[4-[3-(6-chloro-2,4-dioxo-1-pentyl-5H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]pyrazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[3-(6-chloro-2,4-dioxo-1-pentyl-5H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]pyrazol-1-yl]methyl]benzonitrile
PubChem CID58478196
Molecular FormulaC25H27ClN6O2
Molecular Weight478.98 g/mol
Exact Mass478.19
IUPAC Name3-[[4-[3-(6-chloro-2,4-dioxo-1-pentyl-5H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]pyrazol-1-yl]methyl]benzonitrile
SMILESCCCCCn1c2c(c(=O)n(CCCc3cnn(Cc4cccc(C#N)c4)c3)c1=O)CC(Cl)=N2
InChIInChI=1S/C25H27ClN6O2/c1-2-3-4-10-31-23-21(13-22(26)29-23)24(33)32(25(31)34)11-6-9-20-15-28-30(17-20)16-19-8-5-7-18(12-19)14-27/h5,7-8,12,15,17H,2-4,6,9-11,13,16H2,1H3
InChIKeyHPYBBNMPLJTHTI-UHFFFAOYSA-N
XLogP3.77
TPSA97.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[4-[3-(6-chloro-2,4-dioxo-1-pentyl-5H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]pyrazol-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

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
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
3-[(4-ethylpyrazol-1-yl)methyl]benzonitrile
CID 130219655
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
3-[[4-(7-oxo-8-propyl-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-4-yl)pyrazol-1-yl]methyl]benzonitrile
CID 158924015
5-(1-butyl-6-chloro-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-3-yl)pentanoic acid
CID 58478134
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-[(3-fluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478279
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
3-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile
CID 115576424

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(6-chloro-2,4-dioxo-1-pentyl-5H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]pyrazol-1-yl]methyl]benzonitrile?
The IUPAC name of 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) is 3-[[4-[3-(6-chloro-2,4-dioxo-1-pentyl-5H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]pyrazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[3-(6-chloro-2,4-dioxo-1-pentyl-5H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]pyrazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[3-(6-chloro-2,4-dioxo-1-pentyl-5H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]pyrazol-1-yl]methyl]benzonitrile is CCCCCn1c2c(c(=O)n(CCCc3cnn(Cc4cccc(C#N)c4)c3)c1=O)CC(Cl)=N2.
What is the InChIKey of 3-[[4-[3-(6-chloro-2,4-dioxo-1-pentyl-5H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]pyrazol-1-yl]methyl]benzonitrile?
The InChIKey is HPYBBNMPLJTHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O2/c1-2-3-4-10-31-23-21(13-22(26)29-23)24(33)32(25(31)34)11-6-9-20-15-28-30(17-20)16-19-8-5-7-18(12-19)14-27/h5,7-8,12,15,17H,2-4,6,9-11,13,16H2,1H3.
What are the key properties of 3-[[4-[3-(6-chloro-2,4-dioxo-1-pentyl-5H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]pyrazol-1-yl]methyl]benzonitrile?
3-[[4-[3-(6-chloro-2,4-dioxo-1-pentyl-5H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]pyrazol-1-yl]methyl]benzonitrile has a molecular weight of 478.98 g/mol, XLogP of 3.77, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(6-chloro-2,4-dioxo-1-pentyl-5H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]pyrazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 58478196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).