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

C17H12Cl2N6O3 — CID 137150344

IUPAC1-[1-[(1S)-1-(3,4-dichlorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESC[C@@H](c1ccc(Cl)c(Cl)c1)n1ncc2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c21
InChIInChI=1S/C17H12Cl2N6O3/c1-8(9-2-3-11(18)12(19)4-9)25-14-13(6-21-25)22-17(23-15(14)26)24-7-10(5-20-24)16(27)28/h2-8H,1H3,(H,27,28)(H,22,23,26)/t8-/m0/s1
InChIKeyJRETUKHIQOMOCU-QMMMGPOBSA-N
MW419.23 g/mol
LogP2.92
Rot. Bonds4

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

1-[1-[(1S)-1-(3,4-dichlorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 137150344) has the molecular formula C17H12Cl2N6O3 and a molecular weight of 419.23 g/mol. Its IUPAC name is 1-[1-[(1S)-1-(3,4-dichlorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(1S)-1-(3,4-dichlorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
PubChem CID137150344
Molecular FormulaC17H12Cl2N6O3
Molecular Weight419.23 g/mol
Exact Mass418.03
IUPAC Name1-[1-[(1S)-1-(3,4-dichlorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESC[C@@H](c1ccc(Cl)c(Cl)c1)n1ncc2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c21
InChIInChI=1S/C17H12Cl2N6O3/c1-8(9-2-3-11(18)12(19)4-9)25-14-13(6-21-25)22-17(23-15(14)26)24-7-10(5-20-24)16(27)28/h2-8H,1H3,(H,27,28)(H,22,23,26)/t8-/m0/s1
InChIKeyJRETUKHIQOMOCU-QMMMGPOBSA-N
XLogP2.92
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.23
LogP ≤ 52.92
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-[1-[[3-fluoro-4-(2-fluorophenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 136252288
1-[7-oxo-2-[(4-phenylphenyl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137028741
1-[1-[(1R)-1-(3,4-dichlorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137071598
Hif-phd-IN-1
CID 137092773
1-[1-[(3,4-dichlorophenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137127980
1-[1-[bis(4-chlorophenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137150345
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-[[4-(2-fluorophenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 136252286
1-[1-[(2-fluoro-4-phenylphenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 136252287
1-[1-[(3-fluoro-4-phenylphenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 136252289
1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 136252306

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1S)-1-(3,4-dichlorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-[(1S)-1-(3,4-dichlorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (CID 137150344) is 1-[1-[(1S)-1-(3,4-dichlorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[(1S)-1-(3,4-dichlorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[(1S)-1-(3,4-dichlorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is C[C@@H](c1ccc(Cl)c(Cl)c1)n1ncc2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c21.
What is the InChIKey of 1-[1-[(1S)-1-(3,4-dichlorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The InChIKey is JRETUKHIQOMOCU-QMMMGPOBSA-N. The full InChI is InChI=1S/C17H12Cl2N6O3/c1-8(9-2-3-11(18)12(19)4-9)25-14-13(6-21-25)22-17(23-15(14)26)24-7-10(5-20-24)16(27)28/h2-8H,1H3,(H,27,28)(H,22,23,26)/t8-/m0/s1.
What are the key properties of 1-[1-[(1S)-1-(3,4-dichlorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
1-[1-[(1S)-1-(3,4-dichlorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 419.23 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1S)-1-(3,4-dichlorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 137150344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).