1-acetyl-5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid

C19H21BrN6O3 — CID 58173358

IUPAC1-acetyl-5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid
SMILESCC(=O)N1CC(c2nc3c(-c4ccn(C)c4)cnn3c(N)c2Br)CCC1C(=O)O
InChIInChI=1S/C19H21BrN6O3/c1-10(27)25-9-12(3-4-14(25)19(28)29)16-15(20)17(21)26-18(23-16)13(7-22-26)11-5-6-24(2)8-11/h5-8,12,14H,3-4,9,21H2,1-2H3,(H,28,29)
InChIKeyZBCMXENNFKZGOP-UHFFFAOYSA-N
MW461.32 g/mol
LogP2.26
Rot. Bonds3

About 1-acetyl-5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid

1-acetyl-5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid (PubChem CID 58173358) has the molecular formula C19H21BrN6O3 and a molecular weight of 461.32 g/mol. Its IUPAC name is 1-acetyl-5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-acetyl-5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid
PubChem CID58173358
Molecular FormulaC19H21BrN6O3
Molecular Weight461.32 g/mol
Exact Mass460.09
IUPAC Name1-acetyl-5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid
SMILESCC(=O)N1CC(c2nc3c(-c4ccn(C)c4)cnn3c(N)c2Br)CCC1C(=O)O
InChIInChI=1S/C19H21BrN6O3/c1-10(27)25-9-12(3-4-14(25)19(28)29)16-15(20)17(21)26-18(23-16)13(7-22-26)11-5-6-24(2)8-11/h5-8,12,14H,3-4,9,21H2,1-2H3,(H,28,29)
InChIKeyZBCMXENNFKZGOP-UHFFFAOYSA-N
XLogP2.26
TPSA118.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.32
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid?
The IUPAC name of 1-acetyl-5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid (CID 58173358) is 1-acetyl-5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-acetyl-5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-acetyl-5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid is CC(=O)N1CC(c2nc3c(-c4ccn(C)c4)cnn3c(N)c2Br)CCC1C(=O)O.
What is the InChIKey of 1-acetyl-5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid?
The InChIKey is ZBCMXENNFKZGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN6O3/c1-10(27)25-9-12(3-4-14(25)19(28)29)16-15(20)17(21)26-18(23-16)13(7-22-26)11-5-6-24(2)8-11/h5-8,12,14H,3-4,9,21H2,1-2H3,(H,28,29).
What are the key properties of 1-acetyl-5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid?
1-acetyl-5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid has a molecular weight of 461.32 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid is sourced from PubChem (CID 58173358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).