5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-5-oxopyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C19H20FN7O3 — CID 142589503

IUPAC5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-5-oxopyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESC[C@@H](N)CCc1ncc(F)cc1N1CCC(=O)N1c1ccn2ncc(C(=O)O)c2n1
InChIInChI=1S/C19H20FN7O3/c1-11(21)2-3-14-15(8-12(20)9-22-14)26-7-5-17(28)27(26)16-4-6-25-18(24-16)13(10-23-25)19(29)30/h4,6,8-11H,2-3,5,7,21H2,1H3,(H,29,30)/t11-/m1/s1
InChIKeyICGKFVWVGXWHIP-LLVKDONJSA-N
MW413.41 g/mol
LogP1.40
Rot. Bonds6

About 5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-5-oxopyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-5-oxopyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 142589503) has the molecular formula C19H20FN7O3 and a molecular weight of 413.41 g/mol. Its IUPAC name is 5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-5-oxopyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-5-oxopyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID142589503
Molecular FormulaC19H20FN7O3
Molecular Weight413.41 g/mol
Exact Mass413.16
IUPAC Name5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-5-oxopyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESC[C@@H](N)CCc1ncc(F)cc1N1CCC(=O)N1c1ccn2ncc(C(=O)O)c2n1
InChIInChI=1S/C19H20FN7O3/c1-11(21)2-3-14-15(8-12(20)9-22-14)26-7-5-17(28)27(26)16-4-6-25-18(24-16)13(10-23-25)19(29)30/h4,6,8-11H,2-3,5,7,21H2,1H3,(H,29,30)/t11-/m1/s1
InChIKeyICGKFVWVGXWHIP-LLVKDONJSA-N
XLogP1.40
TPSA129.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-5-oxopyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-5-oxopyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 142589503) is 5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-5-oxopyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-5-oxopyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-5-oxopyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is C[C@@H](N)CCc1ncc(F)cc1N1CCC(=O)N1c1ccn2ncc(C(=O)O)c2n1.
What is the InChIKey of 5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-5-oxopyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is ICGKFVWVGXWHIP-LLVKDONJSA-N. The full InChI is InChI=1S/C19H20FN7O3/c1-11(21)2-3-14-15(8-12(20)9-22-14)26-7-5-17(28)27(26)16-4-6-25-18(24-16)13(10-23-25)19(29)30/h4,6,8-11H,2-3,5,7,21H2,1H3,(H,29,30)/t11-/m1/s1.
What are the key properties of 5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-5-oxopyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-5-oxopyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 413.41 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-5-oxopyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 142589503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).