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

C15H18N6O3 — CID 137120301

IUPAC1-[1-[(2S)-4-methylpentan-2-yl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESCC(C)C[C@H](C)n1ncc2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c21
InChIInChI=1S/C15H18N6O3/c1-8(2)4-9(3)21-12-11(6-17-21)18-15(19-13(12)22)20-7-10(5-16-20)14(23)24/h5-9H,4H2,1-3H3,(H,23,24)(H,18,19,22)/t9-/m0/s1
InChIKeyRXXQJGSZHBYJLQ-VIFPVBQESA-N
MW330.35 g/mol
LogP1.61
Rot. Bonds5

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

1-[1-[(2S)-4-methylpentan-2-yl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 137120301) has the molecular formula C15H18N6O3 and a molecular weight of 330.35 g/mol. Its IUPAC name is 1-[1-[(2S)-4-methylpentan-2-yl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(2S)-4-methylpentan-2-yl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
PubChem CID137120301
Molecular FormulaC15H18N6O3
Molecular Weight330.35 g/mol
Exact Mass330.14
IUPAC Name1-[1-[(2S)-4-methylpentan-2-yl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESCC(C)C[C@H](C)n1ncc2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c21
InChIInChI=1S/C15H18N6O3/c1-8(2)4-9(3)21-12-11(6-17-21)18-15(19-13(12)22)20-7-10(5-16-20)14(23)24/h5-9H,4H2,1-3H3,(H,23,24)(H,18,19,22)/t9-/m0/s1
InChIKeyRXXQJGSZHBYJLQ-VIFPVBQESA-N
XLogP1.61
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-[(1S)-1-(3-methylphenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane
CID 158534357
1-[1-[1-(4-chloro-2-fluorophenyl)propyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137108330
1-[1-[cyclopropyl-(4-methylphenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137150417
1-[1-[(1S)-1-[4-(2-methoxyphenyl)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane
CID 161179210
1-[1-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137079126
1-[7-oxo-1-(piperidin-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137150378
ethyl 1-[1-[(1S)-1-(2,5-dichlorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 177498480
1-[1-[[3-methoxy-4-(2-methoxyphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137084229
1-[1-[[4-(2,4-dimethylphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137019902
1-[1-[2-(2-chlorophenoxy)-2-methylpropyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137150390
1-(7-fluoro-4-oxo-6-propan-2-yl-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid
CID 174690994
1-[7-oxo-1-(spiro[3.5]nonan-7-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137128322

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2S)-4-methylpentan-2-yl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-[(2S)-4-methylpentan-2-yl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (CID 137120301) is 1-[1-[(2S)-4-methylpentan-2-yl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[(2S)-4-methylpentan-2-yl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[(2S)-4-methylpentan-2-yl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is CC(C)C[C@H](C)n1ncc2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c21.
What is the InChIKey of 1-[1-[(2S)-4-methylpentan-2-yl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The InChIKey is RXXQJGSZHBYJLQ-VIFPVBQESA-N. The full InChI is InChI=1S/C15H18N6O3/c1-8(2)4-9(3)21-12-11(6-17-21)18-15(19-13(12)22)20-7-10(5-16-20)14(23)24/h5-9H,4H2,1-3H3,(H,23,24)(H,18,19,22)/t9-/m0/s1.
What are the key properties of 1-[1-[(2S)-4-methylpentan-2-yl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
1-[1-[(2S)-4-methylpentan-2-yl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 330.35 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2S)-4-methylpentan-2-yl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 137120301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).