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

C16H16F2N6O3 — CID 137061434

IUPAC1-[1-[(4,4-difluorocyclohexyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3cnn(CC4CCC(F)(F)CC4)c3c(=O)[nH]2)c1
InChIInChI=1S/C16H16F2N6O3/c17-16(18)3-1-9(2-4-16)7-23-12-11(6-20-23)21-15(22-13(12)25)24-8-10(5-19-24)14(26)27/h5-6,8-9H,1-4,7H2,(H,26,27)(H,21,22,25)
InChIKeyHVYBERQMSVOCSS-UHFFFAOYSA-N
MW378.34 g/mol
LogP1.83
Rot. Bonds4

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

1-[1-[(4,4-difluorocyclohexyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 137061434) has the molecular formula C16H16F2N6O3 and a molecular weight of 378.34 g/mol. Its IUPAC name is 1-[1-[(4,4-difluorocyclohexyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(4,4-difluorocyclohexyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
PubChem CID137061434
Molecular FormulaC16H16F2N6O3
Molecular Weight378.34 g/mol
Exact Mass378.13
IUPAC Name1-[1-[(4,4-difluorocyclohexyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3cnn(CC4CCC(F)(F)CC4)c3c(=O)[nH]2)c1
InChIInChI=1S/C16H16F2N6O3/c17-16(18)3-1-9(2-4-16)7-23-12-11(6-20-23)21-15(22-13(12)25)24-8-10(5-19-24)14(26)27/h5-6,8-9H,1-4,7H2,(H,26,27)(H,21,22,25)
InChIKeyHVYBERQMSVOCSS-UHFFFAOYSA-N
XLogP1.83
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 51.83
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-difluorocyclohexyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-[(4,4-difluorocyclohexyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (CID 137061434) is 1-[1-[(4,4-difluorocyclohexyl)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-difluorocyclohexyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[(4,4-difluorocyclohexyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2nc3cnn(CC4CCC(F)(F)CC4)c3c(=O)[nH]2)c1.
What is the InChIKey of 1-[1-[(4,4-difluorocyclohexyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The InChIKey is HVYBERQMSVOCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N6O3/c17-16(18)3-1-9(2-4-16)7-23-12-11(6-20-23)21-15(22-13(12)25)24-8-10(5-19-24)14(26)27/h5-6,8-9H,1-4,7H2,(H,26,27)(H,21,22,25).
What are the key properties of 1-[1-[(4,4-difluorocyclohexyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
1-[1-[(4,4-difluorocyclohexyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 378.34 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4,4-difluorocyclohexyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 137061434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).