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

C20H16F2N6O3 — CID 137018918

IUPAC1-[3-cyclopropyl-1-[(1S)-1-(3,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESC[C@@H](c1ccc(F)c(F)c1)n1nc(C2CC2)c2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c21
InChIInChI=1S/C20H16F2N6O3/c1-9(11-4-5-13(21)14(22)6-11)28-17-16(15(26-28)10-2-3-10)24-20(25-18(17)29)27-8-12(7-23-27)19(30)31/h4-10H,2-3H2,1H3,(H,30,31)(H,24,25,29)/t9-/m0/s1
InChIKeyXKAISNVZOHPBMR-VIFPVBQESA-N
MW426.38 g/mol
LogP2.77
Rot. Bonds5

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

1-[3-cyclopropyl-1-[(1S)-1-(3,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 137018918) has the molecular formula C20H16F2N6O3 and a molecular weight of 426.38 g/mol. Its IUPAC name is 1-[3-cyclopropyl-1-[(1S)-1-(3,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-cyclopropyl-1-[(1S)-1-(3,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
PubChem CID137018918
Molecular FormulaC20H16F2N6O3
Molecular Weight426.38 g/mol
Exact Mass426.13
IUPAC Name1-[3-cyclopropyl-1-[(1S)-1-(3,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESC[C@@H](c1ccc(F)c(F)c1)n1nc(C2CC2)c2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c21
InChIInChI=1S/C20H16F2N6O3/c1-9(11-4-5-13(21)14(22)6-11)28-17-16(15(26-28)10-2-3-10)24-20(25-18(17)29)27-8-12(7-23-27)19(30)31/h4-10H,2-3H2,1H3,(H,30,31)(H,24,25,29)/t9-/m0/s1
InChIKeyXKAISNVZOHPBMR-VIFPVBQESA-N
XLogP2.77
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyclopropyl-1-[(1S)-1-(3,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 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) is 1-[3-cyclopropyl-1-[(1S)-1-(3,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-cyclopropyl-1-[(1S)-1-(3,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-cyclopropyl-1-[(1S)-1-(3,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is C[C@@H](c1ccc(F)c(F)c1)n1nc(C2CC2)c2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c21.
What is the InChIKey of 1-[3-cyclopropyl-1-[(1S)-1-(3,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The InChIKey is XKAISNVZOHPBMR-VIFPVBQESA-N. The full InChI is InChI=1S/C20H16F2N6O3/c1-9(11-4-5-13(21)14(22)6-11)28-17-16(15(26-28)10-2-3-10)24-20(25-18(17)29)27-8-12(7-23-27)19(30)31/h4-10H,2-3H2,1H3,(H,30,31)(H,24,25,29)/t9-/m0/s1.
What are the key properties of 1-[3-cyclopropyl-1-[(1S)-1-(3,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
1-[3-cyclopropyl-1-[(1S)-1-(3,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 426.38 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyclopropyl-1-[(1S)-1-(3,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 137018918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).