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

C23H17FN6O4 — CID 137130573

IUPAC1-[1-[[3-fluoro-4-(2-methoxyphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESCOc1ccccc1-c1ccc(Cn2ncc3nc(-n4cc(C(=O)O)cn4)[nH]c(=O)c32)cc1F
InChIInChI=1S/C23H17FN6O4/c1-34-19-5-3-2-4-16(19)15-7-6-13(8-17(15)24)11-29-20-18(10-26-29)27-23(28-21(20)31)30-12-14(9-25-30)22(32)33/h2-10,12H,11H2,1H3,(H,32,33)(H,27,28,31)
InChIKeyZSXCVVFUSRMOSK-UHFFFAOYSA-N
MW460.43 g/mol
LogP2.87
Rot. Bonds6

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

1-[1-[[3-fluoro-4-(2-methoxyphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 137130573) has the molecular formula C23H17FN6O4 and a molecular weight of 460.43 g/mol. Its IUPAC name is 1-[1-[[3-fluoro-4-(2-methoxyphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[[3-fluoro-4-(2-methoxyphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
PubChem CID137130573
Molecular FormulaC23H17FN6O4
Molecular Weight460.43 g/mol
Exact Mass460.13
IUPAC Name1-[1-[[3-fluoro-4-(2-methoxyphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESCOc1ccccc1-c1ccc(Cn2ncc3nc(-n4cc(C(=O)O)cn4)[nH]c(=O)c32)cc1F
InChIInChI=1S/C23H17FN6O4/c1-34-19-5-3-2-4-16(19)15-7-6-13(8-17(15)24)11-29-20-18(10-26-29)27-23(28-21(20)31)30-12-14(9-25-30)22(32)33/h2-10,12H,11H2,1H3,(H,32,33)(H,27,28,31)
InChIKeyZSXCVVFUSRMOSK-UHFFFAOYSA-N
XLogP2.87
TPSA127.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[3-fluoro-4-(2-methoxyphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-[[3-fluoro-4-(2-methoxyphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (CID 137130573) is 1-[1-[[3-fluoro-4-(2-methoxyphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[[3-fluoro-4-(2-methoxyphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[[3-fluoro-4-(2-methoxyphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is COc1ccccc1-c1ccc(Cn2ncc3nc(-n4cc(C(=O)O)cn4)[nH]c(=O)c32)cc1F.
What is the InChIKey of 1-[1-[[3-fluoro-4-(2-methoxyphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The InChIKey is ZSXCVVFUSRMOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6O4/c1-34-19-5-3-2-4-16(19)15-7-6-13(8-17(15)24)11-29-20-18(10-26-29)27-23(28-21(20)31)30-12-14(9-25-30)22(32)33/h2-10,12H,11H2,1H3,(H,32,33)(H,27,28,31).
What are the key properties of 1-[1-[[3-fluoro-4-(2-methoxyphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
1-[1-[[3-fluoro-4-(2-methoxyphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 460.43 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[3-fluoro-4-(2-methoxyphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 137130573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).