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

C18H22N6O3 — CID 137128677

IUPAC1-[1-(cyclohexylmethyl)-3-ethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESCCc1nn(CC2CCCCC2)c2c(=O)[nH]c(-n3cc(C(=O)O)cn3)nc12
InChIInChI=1S/C18H22N6O3/c1-2-13-14-15(23(22-13)9-11-6-4-3-5-7-11)16(25)21-18(20-14)24-10-12(8-19-24)17(26)27/h8,10-11H,2-7,9H2,1H3,(H,26,27)(H,20,21,25)
InChIKeyVFWMYULWFUPDLN-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.15
Rot. Bonds5

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

1-[1-(cyclohexylmethyl)-3-ethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 137128677) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is 1-[1-(cyclohexylmethyl)-3-ethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(cyclohexylmethyl)-3-ethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
PubChem CID137128677
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Name1-[1-(cyclohexylmethyl)-3-ethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESCCc1nn(CC2CCCCC2)c2c(=O)[nH]c(-n3cc(C(=O)O)cn3)nc12
InChIInChI=1S/C18H22N6O3/c1-2-13-14-15(23(22-13)9-11-6-4-3-5-7-11)16(25)21-18(20-14)24-10-12(8-19-24)17(26)27/h8,10-11H,2-7,9H2,1H3,(H,26,27)(H,20,21,25)
InChIKeyVFWMYULWFUPDLN-UHFFFAOYSA-N
XLogP2.15
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[7-oxo-1-[(4-phenylphenyl)methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 136252285
1-[7-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 136252279
1-[1-[1-(5-fluoro-2-methylphenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 136252311
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-[1-(4-fluoro-3-methylphenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 136252313
1-[3-cyclopropyl-1-[(1S)-1-(3,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137018918
1-[1-[(1S)-1-(2,5-difluorophenyl)ethyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137022533
1-[1-(cyclohexylmethyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137028751
1-[2-[(1S)-1-(3,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137031930
1-[3-cyclopropyl-1-[(1S)-1-(2,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137032738
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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclohexylmethyl)-3-ethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-(cyclohexylmethyl)-3-ethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (CID 137128677) is 1-[1-(cyclohexylmethyl)-3-ethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(cyclohexylmethyl)-3-ethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(cyclohexylmethyl)-3-ethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is CCc1nn(CC2CCCCC2)c2c(=O)[nH]c(-n3cc(C(=O)O)cn3)nc12.
What is the InChIKey of 1-[1-(cyclohexylmethyl)-3-ethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The InChIKey is VFWMYULWFUPDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3/c1-2-13-14-15(23(22-13)9-11-6-4-3-5-7-11)16(25)21-18(20-14)24-10-12(8-19-24)17(26)27/h8,10-11H,2-7,9H2,1H3,(H,26,27)(H,20,21,25).
What are the key properties of 1-[1-(cyclohexylmethyl)-3-ethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
1-[1-(cyclohexylmethyl)-3-ethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 370.41 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclohexylmethyl)-3-ethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 137128677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).