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

C16H17FN6O3 — CID 137028751

IUPAC1-[1-(cyclohexylmethyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3c(F)nn(CC4CCCCC4)c3c(=O)[nH]2)c1
InChIInChI=1S/C16H17FN6O3/c17-13-11-12(22(21-13)7-9-4-2-1-3-5-9)14(24)20-16(19-11)23-8-10(6-18-23)15(25)26/h6,8-9H,1-5,7H2,(H,25,26)(H,19,20,24)
InChIKeyXFJVATHWQUGRPL-UHFFFAOYSA-N
MW360.35 g/mol
LogP1.72
Rot. Bonds4

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

1-[1-(cyclohexylmethyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 137028751) has the molecular formula C16H17FN6O3 and a molecular weight of 360.35 g/mol. Its IUPAC name is 1-[1-(cyclohexylmethyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(cyclohexylmethyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
PubChem CID137028751
Molecular FormulaC16H17FN6O3
Molecular Weight360.35 g/mol
Exact Mass360.13
IUPAC Name1-[1-(cyclohexylmethyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3c(F)nn(CC4CCCCC4)c3c(=O)[nH]2)c1
InChIInChI=1S/C16H17FN6O3/c17-13-11-12(22(21-13)7-9-4-2-1-3-5-9)14(24)20-16(19-11)23-8-10(6-18-23)15(25)26/h6,8-9H,1-5,7H2,(H,25,26)(H,19,20,24)
InChIKeyXFJVATHWQUGRPL-UHFFFAOYSA-N
XLogP1.72
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclohexylmethyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-(cyclohexylmethyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (CID 137028751) is 1-[1-(cyclohexylmethyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(cyclohexylmethyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(cyclohexylmethyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2nc3c(F)nn(CC4CCCCC4)c3c(=O)[nH]2)c1.
What is the InChIKey of 1-[1-(cyclohexylmethyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The InChIKey is XFJVATHWQUGRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN6O3/c17-13-11-12(22(21-13)7-9-4-2-1-3-5-9)14(24)20-16(19-11)23-8-10(6-18-23)15(25)26/h6,8-9H,1-5,7H2,(H,25,26)(H,19,20,24).
What are the key properties of 1-[1-(cyclohexylmethyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
1-[1-(cyclohexylmethyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 360.35 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclohexylmethyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 137028751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).