1-[7-oxo-2-[(4-phenylphenyl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid

C22H16N6O3 — CID 137028741

IUPAC1-[7-oxo-2-[(4-phenylphenyl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3cn(Cc4ccc(-c5ccccc5)cc4)nc3c(=O)[nH]2)c1
InChIInChI=1S/C22H16N6O3/c29-20-19-18(24-22(25-20)28-12-17(10-23-28)21(30)31)13-27(26-19)11-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-10,12-13H,11H2,(H,30,31)(H,24,25,29)
InChIKeyWXKXBFWBHIRYKG-UHFFFAOYSA-N
MW412.41 g/mol
LogP2.72
Rot. Bonds5

About 1-[7-oxo-2-[(4-phenylphenyl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid

1-[7-oxo-2-[(4-phenylphenyl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 137028741) has the molecular formula C22H16N6O3 and a molecular weight of 412.41 g/mol. Its IUPAC name is 1-[7-oxo-2-[(4-phenylphenyl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[7-oxo-2-[(4-phenylphenyl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
PubChem CID137028741
Molecular FormulaC22H16N6O3
Molecular Weight412.41 g/mol
Exact Mass412.13
IUPAC Name1-[7-oxo-2-[(4-phenylphenyl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3cn(Cc4ccc(-c5ccccc5)cc4)nc3c(=O)[nH]2)c1
InChIInChI=1S/C22H16N6O3/c29-20-19-18(24-22(25-20)28-12-17(10-23-28)21(30)31)13-27(26-19)11-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-10,12-13H,11H2,(H,30,31)(H,24,25,29)
InChIKeyWXKXBFWBHIRYKG-UHFFFAOYSA-N
XLogP2.72
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[7-oxo-2-[(4-phenylphenyl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[7-oxo-2-[(4-phenylphenyl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (CID 137028741) is 1-[7-oxo-2-[(4-phenylphenyl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[7-oxo-2-[(4-phenylphenyl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[7-oxo-2-[(4-phenylphenyl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2nc3cn(Cc4ccc(-c5ccccc5)cc4)nc3c(=O)[nH]2)c1.
What is the InChIKey of 1-[7-oxo-2-[(4-phenylphenyl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The InChIKey is WXKXBFWBHIRYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O3/c29-20-19-18(24-22(25-20)28-12-17(10-23-28)21(30)31)13-27(26-19)11-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-10,12-13H,11H2,(H,30,31)(H,24,25,29).
What are the key properties of 1-[7-oxo-2-[(4-phenylphenyl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
1-[7-oxo-2-[(4-phenylphenyl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 412.41 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-oxo-2-[(4-phenylphenyl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 137028741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).