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

C17H19BrN6O2 — CID 58173534

IUPAC5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid
SMILESCn1ccc(-c2cnn3c(N)c(Br)c(C4CCC(C(=O)O)NC4)nc23)c1
InChIInChI=1S/C17H19BrN6O2/c1-23-5-4-10(8-23)11-7-21-24-15(19)13(18)14(22-16(11)24)9-2-3-12(17(25)26)20-6-9/h4-5,7-9,12,20H,2-3,6,19H2,1H3,(H,25,26)
InChIKeyHZHXSYFIYSYLGH-UHFFFAOYSA-N
MW419.28 g/mol
LogP2.00
Rot. Bonds3

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

5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid (PubChem CID 58173534) has the molecular formula C17H19BrN6O2 and a molecular weight of 419.28 g/mol. Its IUPAC name is 5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid
PubChem CID58173534
Molecular FormulaC17H19BrN6O2
Molecular Weight419.28 g/mol
Exact Mass418.08
IUPAC Name5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid
SMILESCn1ccc(-c2cnn3c(N)c(Br)c(C4CCC(C(=O)O)NC4)nc23)c1
InChIInChI=1S/C17H19BrN6O2/c1-23-5-4-10(8-23)11-7-21-24-15(19)13(18)14(22-16(11)24)9-2-3-12(17(25)26)20-6-9/h4-5,7-9,12,20H,2-3,6,19H2,1H3,(H,25,26)
InChIKeyHZHXSYFIYSYLGH-UHFFFAOYSA-N
XLogP2.00
TPSA110.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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 5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid (CID 58173534) is 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 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 5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid is Cn1ccc(-c2cnn3c(N)c(Br)c(C4CCC(C(=O)O)NC4)nc23)c1.
What is the InChIKey of 5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid?
The InChIKey is HZHXSYFIYSYLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN6O2/c1-23-5-4-10(8-23)11-7-21-24-15(19)13(18)14(22-16(11)24)9-2-3-12(17(25)26)20-6-9/h4-5,7-9,12,20H,2-3,6,19H2,1H3,(H,25,26).
What are the key properties of 5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid?
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 419.28 g/mol, XLogP of 2.00, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 58173534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).