2-bromo-4-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid

C13H13BrN4O2 — CID 170327776

IUPAC2-bromo-4-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
SMILESCC1c2c(-c3ccncc3)c(Br)nn2CCN1C(=O)O
InChIInChI=1S/C13H13BrN4O2/c1-8-11-10(9-2-4-15-5-3-9)12(14)16-18(11)7-6-17(8)13(19)20/h2-5,8H,6-7H2,1H3,(H,19,20)
InChIKeyZQFYGDHTMUALKX-UHFFFAOYSA-N
MW337.18 g/mol
LogP2.76
Rot. Bonds1

About 2-bromo-4-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid

2-bromo-4-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid (PubChem CID 170327776) has the molecular formula C13H13BrN4O2 and a molecular weight of 337.18 g/mol. Its IUPAC name is 2-bromo-4-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid.

Molecular Properties

Compound Name2-bromo-4-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
PubChem CID170327776
Molecular FormulaC13H13BrN4O2
Molecular Weight337.18 g/mol
Exact Mass336.02
IUPAC Name2-bromo-4-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
SMILESCC1c2c(-c3ccncc3)c(Br)nn2CCN1C(=O)O
InChIInChI=1S/C13H13BrN4O2/c1-8-11-10(9-2-4-15-5-3-9)12(14)16-18(11)7-6-17(8)13(19)20/h2-5,8H,6-7H2,1H3,(H,19,20)
InChIKeyZQFYGDHTMUALKX-UHFFFAOYSA-N
XLogP2.76
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?
The IUPAC name of 2-bromo-4-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid (CID 170327776) is 2-bromo-4-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid.
What is the SMILES notation for 2-bromo-4-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?
The canonical SMILES for 2-bromo-4-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid is CC1c2c(-c3ccncc3)c(Br)nn2CCN1C(=O)O.
What is the InChIKey of 2-bromo-4-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?
The InChIKey is ZQFYGDHTMUALKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O2/c1-8-11-10(9-2-4-15-5-3-9)12(14)16-18(11)7-6-17(8)13(19)20/h2-5,8H,6-7H2,1H3,(H,19,20).
What are the key properties of 2-bromo-4-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?
2-bromo-4-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid has a molecular weight of 337.18 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid is sourced from PubChem (CID 170327776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).