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

C18H14F2N6O3 — CID 137022533

IUPAC1-[1-[(1S)-1-(2,5-difluorophenyl)ethyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESCc1nn([C@@H](C)c2cc(F)ccc2F)c2c(=O)[nH]c(-n3cc(C(=O)O)cn3)nc12
InChIInChI=1S/C18H14F2N6O3/c1-8-14-15(26(24-8)9(2)12-5-11(19)3-4-13(12)20)16(27)23-18(22-14)25-7-10(6-21-25)17(28)29/h3-7,9H,1-2H3,(H,28,29)(H,22,23,27)/t9-/m0/s1
InChIKeyRQQYXYMUZPOSPH-VIFPVBQESA-N
MW400.35 g/mol
LogP2.20
Rot. Bonds4

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

1-[1-[(1S)-1-(2,5-difluorophenyl)ethyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 137022533) has the molecular formula C18H14F2N6O3 and a molecular weight of 400.35 g/mol. Its IUPAC name is 1-[1-[(1S)-1-(2,5-difluorophenyl)ethyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(1S)-1-(2,5-difluorophenyl)ethyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
PubChem CID137022533
Molecular FormulaC18H14F2N6O3
Molecular Weight400.35 g/mol
Exact Mass400.11
IUPAC Name1-[1-[(1S)-1-(2,5-difluorophenyl)ethyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESCc1nn([C@@H](C)c2cc(F)ccc2F)c2c(=O)[nH]c(-n3cc(C(=O)O)cn3)nc12
InChIInChI=1S/C18H14F2N6O3/c1-8-14-15(26(24-8)9(2)12-5-11(19)3-4-13(12)20)16(27)23-18(22-14)25-7-10(6-21-25)17(28)29/h3-7,9H,1-2H3,(H,28,29)(H,22,23,27)/t9-/m0/s1
InChIKeyRQQYXYMUZPOSPH-VIFPVBQESA-N
XLogP2.20
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1S)-1-(2,5-difluorophenyl)ethyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-[(1S)-1-(2,5-difluorophenyl)ethyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (CID 137022533) is 1-[1-[(1S)-1-(2,5-difluorophenyl)ethyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[(1S)-1-(2,5-difluorophenyl)ethyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[(1S)-1-(2,5-difluorophenyl)ethyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is Cc1nn([C@@H](C)c2cc(F)ccc2F)c2c(=O)[nH]c(-n3cc(C(=O)O)cn3)nc12.
What is the InChIKey of 1-[1-[(1S)-1-(2,5-difluorophenyl)ethyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The InChIKey is RQQYXYMUZPOSPH-VIFPVBQESA-N. The full InChI is InChI=1S/C18H14F2N6O3/c1-8-14-15(26(24-8)9(2)12-5-11(19)3-4-13(12)20)16(27)23-18(22-14)25-7-10(6-21-25)17(28)29/h3-7,9H,1-2H3,(H,28,29)(H,22,23,27)/t9-/m0/s1.
What are the key properties of 1-[1-[(1S)-1-(2,5-difluorophenyl)ethyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
1-[1-[(1S)-1-(2,5-difluorophenyl)ethyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 400.35 g/mol, XLogP of 2.20, 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-(2,5-difluorophenyl)ethyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 137022533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).