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

C18H14ClFN6O3 — CID 137108330

IUPAC1-[1-[1-(4-chloro-2-fluorophenyl)propyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESCCC(c1ccc(Cl)cc1F)n1ncc2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c21
InChIInChI=1S/C18H14ClFN6O3/c1-2-14(11-4-3-10(19)5-12(11)20)26-15-13(7-22-26)23-18(24-16(15)27)25-8-9(6-21-25)17(28)29/h3-8,14H,2H2,1H3,(H,28,29)(H,23,24,27)
InChIKeyDZJSEQKABXLWET-UHFFFAOYSA-N
MW416.80 g/mol
LogP2.80
Rot. Bonds5

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

1-[1-[1-(4-chloro-2-fluorophenyl)propyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 137108330) has the molecular formula C18H14ClFN6O3 and a molecular weight of 416.80 g/mol. Its IUPAC name is 1-[1-[1-(4-chloro-2-fluorophenyl)propyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[1-(4-chloro-2-fluorophenyl)propyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
PubChem CID137108330
Molecular FormulaC18H14ClFN6O3
Molecular Weight416.80 g/mol
Exact Mass416.08
IUPAC Name1-[1-[1-(4-chloro-2-fluorophenyl)propyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESCCC(c1ccc(Cl)cc1F)n1ncc2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c21
InChIInChI=1S/C18H14ClFN6O3/c1-2-14(11-4-3-10(19)5-12(11)20)26-15-13(7-22-26)23-18(24-16(15)27)25-8-9(6-21-25)17(28)29/h3-8,14H,2H2,1H3,(H,28,29)(H,23,24,27)
InChIKeyDZJSEQKABXLWET-UHFFFAOYSA-N
XLogP2.80
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.80
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(4-chloro-2-fluorophenyl)propyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-[1-(4-chloro-2-fluorophenyl)propyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (CID 137108330) is 1-[1-[1-(4-chloro-2-fluorophenyl)propyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[1-(4-chloro-2-fluorophenyl)propyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[1-(4-chloro-2-fluorophenyl)propyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is CCC(c1ccc(Cl)cc1F)n1ncc2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c21.
What is the InChIKey of 1-[1-[1-(4-chloro-2-fluorophenyl)propyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The InChIKey is DZJSEQKABXLWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN6O3/c1-2-14(11-4-3-10(19)5-12(11)20)26-15-13(7-22-26)23-18(24-16(15)27)25-8-9(6-21-25)17(28)29/h3-8,14H,2H2,1H3,(H,28,29)(H,23,24,27).
What are the key properties of 1-[1-[1-(4-chloro-2-fluorophenyl)propyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
1-[1-[1-(4-chloro-2-fluorophenyl)propyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 416.80 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(4-chloro-2-fluorophenyl)propyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 137108330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).