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

C14H15FN6O3 — CID 137092124

IUPAC1-[1-(2,2-dimethylpropyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESCC(C)(C)Cn1nc(F)c2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c21
InChIInChI=1S/C14H15FN6O3/c1-14(2,3)6-21-9-8(10(15)19-21)17-13(18-11(9)22)20-5-7(4-16-20)12(23)24/h4-5H,6H2,1-3H3,(H,23,24)(H,17,18,22)
InChIKeyOIIJTVBDUNVWSY-UHFFFAOYSA-N
MW334.31 g/mol
LogP1.19
Rot. Bonds3

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

1-[1-(2,2-dimethylpropyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 137092124) has the molecular formula C14H15FN6O3 and a molecular weight of 334.31 g/mol. Its IUPAC name is 1-[1-(2,2-dimethylpropyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,2-dimethylpropyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
PubChem CID137092124
Molecular FormulaC14H15FN6O3
Molecular Weight334.31 g/mol
Exact Mass334.12
IUPAC Name1-[1-(2,2-dimethylpropyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESCC(C)(C)Cn1nc(F)c2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c21
InChIInChI=1S/C14H15FN6O3/c1-14(2,3)6-21-9-8(10(15)19-21)17-13(18-11(9)22)20-5-7(4-16-20)12(23)24/h4-5H,6H2,1-3H3,(H,23,24)(H,17,18,22)
InChIKeyOIIJTVBDUNVWSY-UHFFFAOYSA-N
XLogP1.19
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(cyclohexylmethyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137028751
1-[1-(2-cyclohexylethyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137036962
1-[1-(cyclohexylmethyl)-7-oxo-3-(trifluoromethyl)-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137042868
1-[1-[(4-ethylcyclohexyl)methyl]-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137045496
1-[1-(4,4-dimethylcyclohexyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137048291
1-[1-[(4,4-difluorocyclohexyl)methyl]-7-oxo-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137061434
1-[3-fluoro-7-oxo-1-(spiro[3.5]nonan-7-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137062561
1-[7-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137069268
1-[1-(cycloheptylmethyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137069273
1-[3-fluoro-7-oxo-1-(spiro[2.5]octan-6-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137095077
1-[1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-7-oxo-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137101576
1-[1-[(1S)-1-cyclohexylethyl]-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137103431

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-dimethylpropyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-(2,2-dimethylpropyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (CID 137092124) is 1-[1-(2,2-dimethylpropyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(2,2-dimethylpropyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(2,2-dimethylpropyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is CC(C)(C)Cn1nc(F)c2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c21.
What is the InChIKey of 1-[1-(2,2-dimethylpropyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The InChIKey is OIIJTVBDUNVWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN6O3/c1-14(2,3)6-21-9-8(10(15)19-21)17-13(18-11(9)22)20-5-7(4-16-20)12(23)24/h4-5H,6H2,1-3H3,(H,23,24)(H,17,18,22).
What are the key properties of 1-[1-(2,2-dimethylpropyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
1-[1-(2,2-dimethylpropyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 334.31 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-dimethylpropyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 137092124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).