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

C17H12F2N6O3 — CID 137068350

IUPAC1-[1-[(1S)-1-(2,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESC[C@@H](c1ccc(F)cc1F)n1ncc2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c21
InChIInChI=1S/C17H12F2N6O3/c1-8(11-3-2-10(18)4-12(11)19)25-14-13(6-21-25)22-17(23-15(14)26)24-7-9(5-20-24)16(27)28/h2-8H,1H3,(H,27,28)(H,22,23,26)/t8-/m0/s1
InChIKeyGTGVOMLLKOOICF-QMMMGPOBSA-N
MW386.32 g/mol
LogP1.89
Rot. Bonds4

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

1-[1-[(1S)-1-(2,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 137068350) has the molecular formula C17H12F2N6O3 and a molecular weight of 386.32 g/mol. Its IUPAC name is 1-[1-[(1S)-1-(2,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(1S)-1-(2,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
PubChem CID137068350
Molecular FormulaC17H12F2N6O3
Molecular Weight386.32 g/mol
Exact Mass386.09
IUPAC Name1-[1-[(1S)-1-(2,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESC[C@@H](c1ccc(F)cc1F)n1ncc2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c21
InChIInChI=1S/C17H12F2N6O3/c1-8(11-3-2-10(18)4-12(11)19)25-14-13(6-21-25)22-17(23-15(14)26)24-7-9(5-20-24)16(27)28/h2-8H,1H3,(H,27,28)(H,22,23,26)/t8-/m0/s1
InChIKeyGTGVOMLLKOOICF-QMMMGPOBSA-N
XLogP1.89
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.32
LogP ≤ 51.89
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
1-[1-[2-(6-ethylnaphthalen-2-yl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137083353
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-[(1S)-1-(3,4-dichlorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137150344
1-[1-[bis(4-chlorophenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137150345
1-[4-oxo-5-[(4-phenylphenyl)methyl]-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylic acid
CID 156021163
3-[3-[(4-Methylphenyl)methyl]-4-[[1-methyl-3-(propan-2-ylcarbamoyl)pyrazol-4-yl]amino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
CID 68020612
5-({[1-(4-Fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-YL]amino}carbonyl)-1-methyl-1H-pyrazole-4-carboxylic acid
CID 19494096

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1S)-1-(2,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-[(1S)-1-(2,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (CID 137068350) is 1-[1-[(1S)-1-(2,4-difluorophenyl)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-(2,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[(1S)-1-(2,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is C[C@@H](c1ccc(F)cc1F)n1ncc2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c21.
What is the InChIKey of 1-[1-[(1S)-1-(2,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The InChIKey is GTGVOMLLKOOICF-QMMMGPOBSA-N. The full InChI is InChI=1S/C17H12F2N6O3/c1-8(11-3-2-10(18)4-12(11)19)25-14-13(6-21-25)22-17(23-15(14)26)24-7-9(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-(2,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
1-[1-[(1S)-1-(2,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 386.32 g/mol, XLogP of 1.89, 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-(2,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 137068350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).