N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-methylsulfanylbenzamide

C23H18FN7O2S — CID 135880990

IUPACN-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)Nc1cc(C)nn1-c1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C23H18FN7O2S/c1-13-11-19(26-21(32)16-5-3-4-6-18(16)34-2)31(29-13)23-27-20-17(22(33)28-23)12-25-30(20)15-9-7-14(24)8-10-15/h3-12H,1-2H3,(H,26,32)(H,27,28,33)
InChIKeyZBJRILSWCJGNLX-UHFFFAOYSA-N
MW475.51 g/mol
LogP3.72
Rot. Bonds5

About N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-methylsulfanylbenzamide

N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-methylsulfanylbenzamide (PubChem CID 135880990) has the molecular formula C23H18FN7O2S and a molecular weight of 475.51 g/mol. Its IUPAC name is N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-methylsulfanylbenzamide
PubChem CID135880990
Molecular FormulaC23H18FN7O2S
Molecular Weight475.51 g/mol
Exact Mass475.12
IUPAC NameN-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)Nc1cc(C)nn1-c1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C23H18FN7O2S/c1-13-11-19(26-21(32)16-5-3-4-6-18(16)34-2)31(29-13)23-27-20-17(22(33)28-23)12-25-30(20)15-9-7-14(24)8-10-15/h3-12H,1-2H3,(H,26,32)(H,27,28,33)
InChIKeyZBJRILSWCJGNLX-UHFFFAOYSA-N
XLogP3.72
TPSA110.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-methylsulfanylbenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-methylsulfanylbenzamide?
The IUPAC name of N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-methylsulfanylbenzamide (CID 135880990) is N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-methylsulfanylbenzamide.
What is the SMILES notation for N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-methylsulfanylbenzamide?
The canonical SMILES for N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-methylsulfanylbenzamide is CSc1ccccc1C(=O)Nc1cc(C)nn1-c1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1.
What is the InChIKey of N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-methylsulfanylbenzamide?
The InChIKey is ZBJRILSWCJGNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN7O2S/c1-13-11-19(26-21(32)16-5-3-4-6-18(16)34-2)31(29-13)23-27-20-17(22(33)28-23)12-25-30(20)15-9-7-14(24)8-10-15/h3-12H,1-2H3,(H,26,32)(H,27,28,33).
What are the key properties of N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-methylsulfanylbenzamide?
N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-methylsulfanylbenzamide has a molecular weight of 475.51 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-methylsulfanylbenzamide is sourced from PubChem (CID 135880990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).