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

C22H14ClFN6O3 — CID 137128667

IUPAC1-[1-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3cnn(Cc4ccc(-c5ccc(Cl)cc5F)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C22H14ClFN6O3/c23-15-5-6-16(17(24)7-15)13-3-1-12(2-4-13)10-29-19-18(9-26-29)27-22(28-20(19)31)30-11-14(8-25-30)21(32)33/h1-9,11H,10H2,(H,32,33)(H,27,28,31)
InChIKeyQORCKEGBQDPUAS-UHFFFAOYSA-N
MW464.84 g/mol
LogP3.51
Rot. Bonds5

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

1-[1-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 137128667) has the molecular formula C22H14ClFN6O3 and a molecular weight of 464.84 g/mol. Its IUPAC name is 1-[1-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
PubChem CID137128667
Molecular FormulaC22H14ClFN6O3
Molecular Weight464.84 g/mol
Exact Mass464.08
IUPAC Name1-[1-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3cnn(Cc4ccc(-c5ccc(Cl)cc5F)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C22H14ClFN6O3/c23-15-5-6-16(17(24)7-15)13-3-1-12(2-4-13)10-29-19-18(9-26-29)27-22(28-20(19)31)30-11-14(8-25-30)21(32)33/h1-9,11H,10H2,(H,32,33)(H,27,28,31)
InChIKeyQORCKEGBQDPUAS-UHFFFAOYSA-N
XLogP3.51
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.84
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (CID 137128667) is 1-[1-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2nc3cnn(Cc4ccc(-c5ccc(Cl)cc5F)cc4)c3c(=O)[nH]2)c1.
What is the InChIKey of 1-[1-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The InChIKey is QORCKEGBQDPUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN6O3/c23-15-5-6-16(17(24)7-15)13-3-1-12(2-4-13)10-29-19-18(9-26-29)27-22(28-20(19)31)30-11-14(8-25-30)21(32)33/h1-9,11H,10H2,(H,32,33)(H,27,28,31).
What are the key properties of 1-[1-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
1-[1-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 464.84 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 137128667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).