1-[1-[bis(4-chlorophenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid

C22H14Cl2N6O3 — CID 137150345

IUPAC1-[1-[bis(4-chlorophenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3cnn(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C22H14Cl2N6O3/c23-15-5-1-12(2-6-15)18(13-3-7-16(24)8-4-13)30-19-17(10-26-30)27-22(28-20(19)31)29-11-14(9-25-29)21(32)33/h1-11,18H,(H,32,33)(H,27,28,31)
InChIKeyPTOHLNGJTHPTJK-UHFFFAOYSA-N
MW481.30 g/mol
LogP3.95
Rot. Bonds5

About 1-[1-[bis(4-chlorophenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid

1-[1-[bis(4-chlorophenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 137150345) has the molecular formula C22H14Cl2N6O3 and a molecular weight of 481.30 g/mol. Its IUPAC name is 1-[1-[bis(4-chlorophenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[bis(4-chlorophenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
PubChem CID137150345
Molecular FormulaC22H14Cl2N6O3
Molecular Weight481.30 g/mol
Exact Mass480.05
IUPAC Name1-[1-[bis(4-chlorophenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3cnn(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C22H14Cl2N6O3/c23-15-5-1-12(2-6-15)18(13-3-7-16(24)8-4-13)30-19-17(10-26-30)27-22(28-20(19)31)29-11-14(9-25-29)21(32)33/h1-11,18H,(H,32,33)(H,27,28,31)
InChIKeyPTOHLNGJTHPTJK-UHFFFAOYSA-N
XLogP3.95
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.30
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[bis(4-chlorophenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-[bis(4-chlorophenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (CID 137150345) is 1-[1-[bis(4-chlorophenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[bis(4-chlorophenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[bis(4-chlorophenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2nc3cnn(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)c3c(=O)[nH]2)c1.
What is the InChIKey of 1-[1-[bis(4-chlorophenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The InChIKey is PTOHLNGJTHPTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2N6O3/c23-15-5-1-12(2-6-15)18(13-3-7-16(24)8-4-13)30-19-17(10-26-30)27-22(28-20(19)31)29-11-14(9-25-29)21(32)33/h1-11,18H,(H,32,33)(H,27,28,31).
What are the key properties of 1-[1-[bis(4-chlorophenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
1-[1-[bis(4-chlorophenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 481.30 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[bis(4-chlorophenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 137150345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).