1-[2-[(1S)-1-(3,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid

C17H12F2N6O3 — CID 137031930

IUPAC1-[2-[(1S)-1-(3,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESC[C@@H](c1ccc(F)c(F)c1)n1cc2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c2n1
InChIInChI=1S/C17H12F2N6O3/c1-8(9-2-3-11(18)12(19)4-9)24-7-13-14(23-24)15(26)22-17(21-13)25-6-10(5-20-25)16(27)28/h2-8H,1H3,(H,27,28)(H,21,22,26)/t8-/m0/s1
InChIKeyHQKSJDWCPKQJBD-QMMMGPOBSA-N
MW386.32 g/mol
LogP1.89
Rot. Bonds4

About 1-[2-[(1S)-1-(3,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid

1-[2-[(1S)-1-(3,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 137031930) has the molecular formula C17H12F2N6O3 and a molecular weight of 386.32 g/mol. Its IUPAC name is 1-[2-[(1S)-1-(3,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(1S)-1-(3,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
PubChem CID137031930
Molecular FormulaC17H12F2N6O3
Molecular Weight386.32 g/mol
Exact Mass386.09
IUPAC Name1-[2-[(1S)-1-(3,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESC[C@@H](c1ccc(F)c(F)c1)n1cc2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c2n1
InChIInChI=1S/C17H12F2N6O3/c1-8(9-2-3-11(18)12(19)4-9)24-7-13-14(23-24)15(26)22-17(21-13)25-6-10(5-20-25)16(27)28/h2-8H,1H3,(H,27,28)(H,21,22,26)/t8-/m0/s1
InChIKeyHQKSJDWCPKQJBD-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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1S)-1-(3,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(1S)-1-(3,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (CID 137031930) is 1-[2-[(1S)-1-(3,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(1S)-1-(3,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(1S)-1-(3,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is C[C@@H](c1ccc(F)c(F)c1)n1cc2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c2n1.
What is the InChIKey of 1-[2-[(1S)-1-(3,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The InChIKey is HQKSJDWCPKQJBD-QMMMGPOBSA-N. The full InChI is InChI=1S/C17H12F2N6O3/c1-8(9-2-3-11(18)12(19)4-9)24-7-13-14(23-24)15(26)22-17(21-13)25-6-10(5-20-25)16(27)28/h2-8H,1H3,(H,27,28)(H,21,22,26)/t8-/m0/s1.
What are the key properties of 1-[2-[(1S)-1-(3,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
1-[2-[(1S)-1-(3,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,3-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-[2-[(1S)-1-(3,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 137031930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).