N-[2-[1-(3-chlorophenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide

C20H14ClN7O2S — CID 74776677

IUPACN-[2-[1-(3-chlorophenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2cccs2)n(C2=NC(=O)C3C=NN(c4cccc(Cl)c4)C3=N2)n1
InChIInChI=1S/C20H14ClN7O2S/c1-11-8-16(23-19(30)15-6-3-7-31-15)28(26-11)20-24-17-14(18(29)25-20)10-22-27(17)13-5-2-4-12(21)9-13/h2-10,14H,1H3,(H,23,30)
InChIKeySEGZXEWKNDJRTI-UHFFFAOYSA-N
MW451.90 g/mol
LogP3.42
Rot. Bonds3

About N-[2-[1-(3-chlorophenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide

N-[2-[1-(3-chlorophenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide (PubChem CID 74776677) has the molecular formula C20H14ClN7O2S and a molecular weight of 451.90 g/mol. Its IUPAC name is N-[2-[1-(3-chlorophenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[1-(3-chlorophenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide
PubChem CID74776677
Molecular FormulaC20H14ClN7O2S
Molecular Weight451.90 g/mol
Exact Mass451.06
IUPAC NameN-[2-[1-(3-chlorophenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2cccs2)n(C2=NC(=O)C3C=NN(c4cccc(Cl)c4)C3=N2)n1
InChIInChI=1S/C20H14ClN7O2S/c1-11-8-16(23-19(30)15-6-3-7-31-15)28(26-11)20-24-17-14(18(29)25-20)10-22-27(17)13-5-2-4-12(21)9-13/h2-10,14H,1H3,(H,23,30)
InChIKeySEGZXEWKNDJRTI-UHFFFAOYSA-N
XLogP3.42
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.90
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[2-[1-(3-chlorophenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide 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

4-chloro-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 75119269
3-bromo-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 75119271
2-chloro-4-fluoro-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 75119337
N-[2-[1-(4-fluorophenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-5-nitrofuran-2-carboxamide
CID 74415597
4-bromo-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2,5-dimethylfuran-3-carboxamide
CID 55607773
N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-(trifluoromethyl)benzamide
CID 55378047
5-chloro-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-fluorobenzamide
CID 55481154
N-[3-[(2,5-dimethylpyrazol-3-yl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 46412624
5-chloro-3-methyl-1-phenyl-N-[3-(thiophene-2-carbonylamino)phenyl]pyrazole-4-carboxamide
CID 46603289
N-(5-methyl-2-phenylpyrazol-3-yl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 17253077
N-[(5S)-2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]thiophene-2-carboxamide
CID 11863419
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide
CID 75119431

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(3-chlorophenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[1-(3-chlorophenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide (CID 74776677) is N-[2-[1-(3-chlorophenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[1-(3-chlorophenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[1-(3-chlorophenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide is Cc1cc(NC(=O)c2cccs2)n(C2=NC(=O)C3C=NN(c4cccc(Cl)c4)C3=N2)n1.
What is the InChIKey of N-[2-[1-(3-chlorophenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide?
The InChIKey is SEGZXEWKNDJRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN7O2S/c1-11-8-16(23-19(30)15-6-3-7-31-15)28(26-11)20-24-17-14(18(29)25-20)10-22-27(17)13-5-2-4-12(21)9-13/h2-10,14H,1H3,(H,23,30).
What are the key properties of N-[2-[1-(3-chlorophenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide?
N-[2-[1-(3-chlorophenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide has a molecular weight of 451.90 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(3-chlorophenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 74776677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).