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

C18H21FN6O3 — CID 137045496

IUPAC1-[1-[(4-ethylcyclohexyl)methyl]-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESCCC1CCC(Cn2nc(F)c3nc(-n4cc(C(=O)O)cn4)[nH]c(=O)c32)CC1
InChIInChI=1S/C18H21FN6O3/c1-2-10-3-5-11(6-4-10)8-24-14-13(15(19)23-24)21-18(22-16(14)26)25-9-12(7-20-25)17(27)28/h7,9-11H,2-6,8H2,1H3,(H,27,28)(H,21,22,26)
InChIKeyGXBPUUXTRNSZKY-UHFFFAOYSA-N
MW388.40 g/mol
LogP2.36
Rot. Bonds5

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

1-[1-[(4-ethylcyclohexyl)methyl]-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 137045496) has the molecular formula C18H21FN6O3 and a molecular weight of 388.40 g/mol. Its IUPAC name is 1-[1-[(4-ethylcyclohexyl)methyl]-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(4-ethylcyclohexyl)methyl]-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
PubChem CID137045496
Molecular FormulaC18H21FN6O3
Molecular Weight388.40 g/mol
Exact Mass388.17
IUPAC Name1-[1-[(4-ethylcyclohexyl)methyl]-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESCCC1CCC(Cn2nc(F)c3nc(-n4cc(C(=O)O)cn4)[nH]c(=O)c32)CC1
InChIInChI=1S/C18H21FN6O3/c1-2-10-3-5-11(6-4-10)8-24-14-13(15(19)23-24)21-18(22-16(14)26)25-9-12(7-20-25)17(27)28/h7,9-11H,2-6,8H2,1H3,(H,27,28)(H,21,22,26)
InChIKeyGXBPUUXTRNSZKY-UHFFFAOYSA-N
XLogP2.36
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-[1-(3-fluoro-5-methylphenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 136252312
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-(4,4-dimethylcyclohexyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137048291
1-[1-[1-(4-fluorophenyl)propyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137048745
1-[3-fluoro-7-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137059056
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-[1-(2,2-dimethylpropyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137092124

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-ethylcyclohexyl)methyl]-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-[(4-ethylcyclohexyl)methyl]-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (CID 137045496) is 1-[1-[(4-ethylcyclohexyl)methyl]-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[(4-ethylcyclohexyl)methyl]-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[(4-ethylcyclohexyl)methyl]-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is CCC1CCC(Cn2nc(F)c3nc(-n4cc(C(=O)O)cn4)[nH]c(=O)c32)CC1.
What is the InChIKey of 1-[1-[(4-ethylcyclohexyl)methyl]-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The InChIKey is GXBPUUXTRNSZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6O3/c1-2-10-3-5-11(6-4-10)8-24-14-13(15(19)23-24)21-18(22-16(14)26)25-9-12(7-20-25)17(27)28/h7,9-11H,2-6,8H2,1H3,(H,27,28)(H,21,22,26).
What are the key properties of 1-[1-[(4-ethylcyclohexyl)methyl]-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
1-[1-[(4-ethylcyclohexyl)methyl]-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 388.40 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-ethylcyclohexyl)methyl]-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 137045496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).