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

C20H17FN6O3 — CID 137042899

IUPAC1-[3-cyclopropyl-1-[(1S)-1-(3-fluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESC[C@@H](c1cccc(F)c1)n1nc(C2CC2)c2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c21
InChIInChI=1S/C20H17FN6O3/c1-10(12-3-2-4-14(21)7-12)27-17-16(15(25-27)11-5-6-11)23-20(24-18(17)28)26-9-13(8-22-26)19(29)30/h2-4,7-11H,5-6H2,1H3,(H,29,30)(H,23,24,28)/t10-/m0/s1
InChIKeyNBVUSZJGUICASO-JTQLQIEISA-N
MW408.39 g/mol
LogP2.63
Rot. Bonds5

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

1-[3-cyclopropyl-1-[(1S)-1-(3-fluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 137042899) has the molecular formula C20H17FN6O3 and a molecular weight of 408.39 g/mol. Its IUPAC name is 1-[3-cyclopropyl-1-[(1S)-1-(3-fluorophenyl)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-fluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
PubChem CID137042899
Molecular FormulaC20H17FN6O3
Molecular Weight408.39 g/mol
Exact Mass408.13
IUPAC Name1-[3-cyclopropyl-1-[(1S)-1-(3-fluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESC[C@@H](c1cccc(F)c1)n1nc(C2CC2)c2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c21
InChIInChI=1S/C20H17FN6O3/c1-10(12-3-2-4-14(21)7-12)27-17-16(15(25-27)11-5-6-11)23-20(24-18(17)28)26-9-13(8-22-26)19(29)30/h2-4,7-11H,5-6H2,1H3,(H,29,30)(H,23,24,28)/t10-/m0/s1
InChIKeyNBVUSZJGUICASO-JTQLQIEISA-N
XLogP2.63
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 52.63
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-fluorophenyl)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-fluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (CID 137042899) is 1-[3-cyclopropyl-1-[(1S)-1-(3-fluorophenyl)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-fluorophenyl)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-fluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is C[C@@H](c1cccc(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-fluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The InChIKey is NBVUSZJGUICASO-JTQLQIEISA-N. The full InChI is InChI=1S/C20H17FN6O3/c1-10(12-3-2-4-14(21)7-12)27-17-16(15(25-27)11-5-6-11)23-20(24-18(17)28)26-9-13(8-22-26)19(29)30/h2-4,7-11H,5-6H2,1H3,(H,29,30)(H,23,24,28)/t10-/m0/s1.
What are the key properties of 1-[3-cyclopropyl-1-[(1S)-1-(3-fluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
1-[3-cyclopropyl-1-[(1S)-1-(3-fluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 408.39 g/mol, XLogP of 2.63, 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-fluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 137042899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).